| Subject | Author | Date |
| Never-seen Every man wants it Delight | Jeanne | Tuesday, 24 October |
| Enjoy the newest But without any results… Feel Pleasure from | Queen | Tuesday, 24 October |
| Buy this product now and all women will be yours | Latisha | Monday, 23 October |
| Delight in You don't need to spend huge money on luxury items - it all will be worthless without decent physical equipment. | Susanna | Monday, 23 October |
| Feel Pleasure from Take your chance to make her adore you. Outrun her ex in terms of size and performance! | Kate | Monday, 23 October |
| re:[7] Fresh stuff Do you wish to become multi-orgasmic? | Hull | Monday, 23 October |
| Get the freshest Would you like to please your lovely partner completely? | Muniz | Monday, 23 October |
| Forget about it and take pleasure every night! | Michaud | Thursday, 19 October |
| Market.com You won't lose with this one | Market.com dealt | Thursday, 19 October |
| Financial.com Impossible growth today! | Financial.com buick | Thursday, 19 October |
| SCM Message Digest | SCM Digest Robot | Thursday, 19 October |
| Money.com Lightspeed growth, don't miss | Adriana arrhenius | Wednesday, 18 October |
| Stock.com Growth alert that brings prof it | Dolores alkali | Tuesday, 17 October |
| Market.com Attention, terrific growth! | Gustavo bloom | Tuesday, 17 October |
| SCM Message Digest | SCM Digest Robot | Tuesday, 17 October |
| cinch | ate | Monday, 16 October |
| The success is guaranteed with this perfect tab! | Hatch | Sunday, 15 October |
| It is fully guaranteed – it will help you to shoot more and more | Cleveland | Saturday, 14 October |
| SCM Message Digest | SCM Digest Robot | Saturday, 14 October |
| Buy this product now and all women will be yours | Eliseo | Saturday, 14 October |
| Lots of pleasure waits for you right after you take this medicine | Angeline | Saturday, 14 October |
| We will get you the results you need | Donny | Saturday, 14 October |
| This stock is fertile ground for investors who want to be the first harvesters. There’s clear evidence of that. | cartographer | Friday, 13 October |
| Ride this sto ck rocket cluster | abutting | Thursday, 12 October |
| SCM Message Digest | SCM Digest Robot | Tuesday, 10 October |
| It’s possible because I always use Extrra-Time! | Sanderson | Saturday, 7 October |
| SCM Message Digest | SCM Digest Robot | Wednesday, 27 September |
| SCM Message Digest | SCM Digest Robot | Tuesday, 26 September |
| SCM Message Digest | SCM Digest Robot | Saturday, 16 September |
| SCM Message Digest | SCM Digest Robot | Friday, 15 September |
| SCM Message Digest | SCM Digest Robot | Saturday, 9 September |
| SCM Message Digest | SCM Digest Robot | Friday, 8 September |
| SCM Message Digest | SCM Digest Robot | Monday, 28 August |
| SCM Message Digest | SCM Digest Robot | Thursday, 24 August |
| SCM Message Digest | SCM Digest Robot | Tuesday, 22 August |
| SCM Message Digest | SCM Digest Robot | Friday, 18 August |
| SCM Message Digest | SCM Digest Robot | Thursday, 10 August |
| SCM Message Digest | SCM Digest Robot | Tuesday, 8 August |
| SCM Message Digest | SCM Digest Robot | Friday, 4 August |
| SCM Message Digest | SCM Digest Robot | Thursday, 3 August |
| SCM Message Digest | SCM Digest Robot | Saturday, 22 July |
| SCM Message Digest | SCM Digest Robot | Friday, 21 July |
| SCM Message Digest | SCM Digest Robot | Thursday, 13 July |
| SCM Message Digest | SCM Digest Robot | Tuesday, 11 July |
| SCM Message Digest | SCM Digest Robot | Friday, 7 July |
| SCM Message Digest | SCM Digest Robot | Thursday, 6 July |
| SCM Message Digest | SCM Digest Robot | Tuesday, 4 July |
| SCM Message Digest | SCM Digest Robot | Monday, 3 July |
| SCM Message Digest | SCM Digest Robot | Wednesday, 28 June |
| SCM Message Digest | SCM Digest Robot | Saturday, 24 June |
| SCM Message Digest | SCM Digest Robot | Friday, 23 June |
| SCM Message Digest | SCM Digest Robot | Thursday, 22 June |
| SCM Message Digest | SCM Digest Robot | Tuesday, 20 June |
| SCM Message Digest | SCM Digest Robot | Sunday, 18 June |
| SCM Message Digest | SCM Digest Robot | Saturday, 17 June |
| SCM Message Digest | SCM Digest Robot | Thursday, 1 June |
| SCM Message Digest | SCM Digest Robot | Wednesday, 31 May |
| SCM Message Digest | SCM Digest Robot | Tuesday, 30 May |
| SCM Message Digest | SCM Digest Robot | Sunday, 28 May |
| SCM Message Digest | SCM Digest Robot | Saturday, 27 May |
| SCM Message Digest | SCM Digest Robot | Friday, 26 May |
| SCM Message Digest | SCM Digest Robot | Thursday, 25 May |
| SCM Message Digest | SCM Digest Robot | Wednesday, 24 May |
| SCM Message Digest | SCM Digest Robot | Tuesday, 23 May |
| SCM Message Digest | SCM Digest Robot | Sunday, 21 May |
| SCM Message Digest | SCM Digest Robot | Saturday, 20 May |
| SCM Message Digest | SCM Digest Robot | Friday, 19 May |
| SCM Message Digest | SCM Digest Robot | Thursday, 18 May |
| SCM Message Digest | SCM Digest Robot | Wednesday, 17 May |
| SCM Message Digest | SCM Digest Robot | Saturday, 13 May |
| SCM Message Digest | SCM Digest Robot | Friday, 12 May |
| SCM Message Digest | SCM Digest Robot | Thursday, 11 May |
| SCM Message Digest | SCM Digest Robot | Tuesday, 2 May |
| SCM Message Digest | SCM Digest Robot | Monday, 1 May |
| SCM Message Digest | SCM Digest Robot | Thursday, 27 April |
| SCM Message Digest | SCM Digest Robot | Friday, 21 April |
| SCM Message Digest | SCM Digest Robot | Thursday, 20 April |
| SCM Message Digest | SCM Digest Robot | Wednesday, 19 April |
| SCM Message Digest | SCM Digest Robot | Tuesday, 18 April |
| SCM Message Digest | SCM Digest Robot | Monday, 17 April |
| SCM Message Digest | SCM Digest Robot | Sunday, 16 April |
| SCM Message Digest | SCM Digest Robot | Thursday, 13 April |
| SCM Message Digest | SCM Digest Robot | Wednesday, 12 April |
| SCM Message Digest | SCM Digest Robot | Tuesday, 11 April |
| SCM Message Digest | SCM Digest Robot | Saturday, 8 April |
| SCM Message Digest | SCM Digest Robot | Friday, 7 April |
| SCM Message Digest | SCM Digest Robot | Tuesday, 4 April |
| SCM Message Digest | SCM Digest Robot | Thursday, 30 March |
| SCM Message Digest | SCM Digest Robot | Tuesday, 28 March |
| SCM Message Digest | SCM Digest Robot | Saturday, 25 March |
| SCM Message Digest | SCM Digest Robot | Tuesday, 21 March |
| SCM Message Digest | SCM Digest Robot | Saturday, 18 March |
| SCM Message Digest | SCM Digest Robot | Friday, 17 March |
| SCM Message Digest | SCM Digest Robot | Saturday, 11 March |
| SCM Message Digest | SCM Digest Robot | Friday, 10 March |
| SCM Message Digest | SCM Digest Robot | Saturday, 4 March |
| SCM Message Digest | SCM Digest Robot | Friday, 3 March |
| SCM Forums will replace ADF-LIST | Olivier Visser | Wednesday, 1 March |
| Re: Erratum to Erratum: Cosmo Disaster? | Marcel Swart | Wednesday, 1 March |
| Erratum to Erratum: Cosmo Disaster? | Dave Sherman | Wednesday, 1 March |
| Erratum: Cosmo Disaster? | Dave Sherman | Wednesday, 1 March |
| COSMO disaster? | Dave Sherman | Wednesday, 1 March |
| PBE failed to calculate ScCO ? | Alvin Chang | Tuesday, 21 February |
| Re: difficulty in SCF convergence of freq calculation | Stan van Gisbergen | Monday, 20 February |
| Re: difficulty in SCF convergence of freq calculation | Alvin Chang | Sunday, 19 February |
| Re: difficulty in SCF convergence of freq calculation | Marcel Swart | Saturday, 18 February |
| Re: difficulty in SCF convergence of freq calculation | Jochen Autschbach | Saturday, 18 February |
| difficulty in SCF convergence of freq calculation | Alvin Chang | Saturday, 18 February |
| Re: Current status of ADF2005 on Athlon64 machines | Jochen Autschbach | Thursday, 16 February |
| Current status of ADF2005 on Athlon64 machines | Reinaldo Pis Diez | Thursday, 16 February |
| Re: parallel job run on single processor | Alexei Yakovlev | Tuesday, 14 February |
| parallel job run on single processor | Giacomo Saielli | Monday, 13 February |
| Postdoctoral Position in Computational Chemistry | Rob Stranger | Friday, 3 February |
| PhD and postdoc positions available in Amsterdam | Luuk Visscher | Thursday, 26 January |
| Restrict Open shell calculation. | Shentan Chen | Saturday, 7 January |
| Re: Thermal Enthalpies | Marcel Swart | Monday, 2 January |
| Re: plotting band structure in adf-band | Stan van Gisbergen | Thursday, 29 December |
| Re: How to visualize molecular orbitals (MO) with MOLEKEL | Alvin Chang | Saturday, 24 December |
| plotting band structure in adf-band | Eugene Kadantsev | Friday, 23 December |
| Re: How to visualize molecular orbitals (MO) with MOLEKEL | Nuno A. G. Bandeira | Friday, 23 December |
| Re: How to visualize molecular orbitals (MO) with MOLEKEL | Ilia Korobkov | Friday, 23 December |
| Re: query about TDDFT with exotic potentials | Marcel Swart | Friday, 23 December |
| Re: How to visualize molecular orbitals (MO) with gopenmol. | Alvin Chang | Friday, 23 December |
| How to visualize molecular orbitals (MO) with gopenmol. | Yong Wang (ÍõÓÀ) | Friday, 23 December |
| Re: query about TDDFT with exotic potentials | Alvin Chang | Friday, 23 December |
| Re: query about TDDFT with exotic potentials | Alvin Chang | Friday, 23 December |
| Re: query about TDDFT with exotic potentials | Nuno A. G. Bandeira | Wednesday, 21 December |
| Re: query about TDDFT with exotic potentials | Marcel Swart | Wednesday, 21 December |
| Re: query about TDDFT with exotic potentials | Nuno A. G. Bandeira | Wednesday, 21 December |
| Re: query about TDDFT with exotic potentials | Nuno A. G. Bandeira | Wednesday, 21 December |
| Re: query about TDDFT with exotic potentials | Marcel Swart | Wednesday, 21 December |
| Re: query about TDDFT with exotic potentials | Nuno A. G. Bandeira | Wednesday, 21 December |
| Thermal Enthalpies | anas.natsheh_at_email.domain.hidden | Wednesday, 21 December |
| Re: query about TDDFT with exotic potentials | Alvin Chang | Wednesday, 21 December |
| query about TDDFT with exotic potentials | Nuno A. G. Bandeira | Tuesday, 20 December |
| Re: question about relativistic effect | Erik van Lenthe | Wednesday, 30 November |
| question about relativistic effect | Alvin Chang | Wednesday, 30 November |
| Re: GENERAL INFORMATION ON LDA+U AND FULL THEORIES | Alvin Chang | Saturday, 26 November |
| GENERAL INFORMATION ON LDA+U AND FULL THEORIES | MANUEL PEREZ JIGATO | Thursday, 24 November |
| dipole moment calculation | Lefteris Danos | Thursday, 24 November |
| queue system in Pc | Lefteris Danos | Wednesday, 23 November |
| two question about fragment and corepotential respectively | Alvin Chang | Thursday, 17 November |
| Hessian_CART and dummy atoms | Gustavo Mercier | Sunday, 13 November |
| Re: difficulty in Pd cluster convergence | Roar A. Olsen | Friday, 11 November |
| difficulty in Pd cluster convergence | Dylan Kershner | Friday, 11 November |
| Re: PBE in adf/band, multiplicity in adf/band | Erik van Lenthe | Wednesday, 9 November |
| Re: PBE in adf/band, multiplicity in adf/band | Marcel Swart | Wednesday, 9 November |
| PBE in adf/band, multiplicity in adf/band | Eugene Kadantsev | Tuesday, 8 November |
| Re: Does ADF has LDA+U ? | Alvin Chang | Tuesday, 8 November |
| Re: Does ADF has LDA+U ? | Erik van Lenthe | Tuesday, 8 November |
| Does ADF has LDA+U ? | Alvin Chang | Tuesday, 8 November |
| how does the "keeporbitals=nkeep" work ? | Alvin Chang | Monday, 7 November |
| Re: ADF output format - MO contributions | Erik van Lenthe | Thursday, 3 November |
| ADF output format - MO contributions | Kris Harris | Tuesday, 1 November |
| Re: ADF UV-visible for open-shell systems | Michael Seth | Sunday, 30 October |
| Re: adf-list@scm.com | Erik van Lenthe | Monday, 31 October |
| Re: How to spesify a B3LYP singular point energy calculation? | Marcel Swart | Sunday, 30 October |
| How to spesify a B3LYP singular point energy calculation? | Yong Wang (ÍõÓÀ) | Sunday, 30 October |
| ADF UV-visible for open-shell systems | may abdelghani | Saturday, 29 October |
| Re: tape41 format | Jochen Autschbach | Saturday, 29 October |
| adf-list@scm.com | Alvaro Trueba | Friday, 28 October |
| tape41 format | manueldoss_at_email.domain.hidden | Friday, 28 October |
| about the scratch files | Dai Zhenxiang | Thursday, 20 October |
| Bug fix release ADF2005.01b available for download | Stan van Gisbergen | Tuesday, 18 October |
| Re: problems with udmpkf | Alexei Yakovlev | Tuesday, 4 October |
| problems with udmpkf | mañanes | Tuesday, 4 October |
| Re: B3LYP input | Marcel Swart | Saturday, 1 October |
| B3LYP input | Hong Li | Friday, 30 September |
| Re: adfview and TAPE41 file | Marcel Swart | Friday, 30 September |
| adfview and TAPE41 file | Hong Li | Thursday, 29 September |
| Re: Z-matrix error in IRC restarts | Masroor Ahmad | Tuesday, 27 September |
| Z-matrix error in IRC restarts | Masroor Ahmad | Tuesday, 27 September |
| post-doct position | Carles Bo | Monday, 19 September |
| Re: fragment calculation from xray coordinates | Marcel Swart | Monday, 19 September |
| fragment calculation from xray coordinates | ldoerrer | Monday, 19 September |
| Re: Memory crash NMR/EPR | Stan van Gisbergen | Friday, 16 September |
| Memory crash NMR/EPR | Henning Heiberg-Andersen | Friday, 16 September |
| ADF version 2005 released - announcement from SCM | Stan van Gisbergen | Friday, 26 August |
| ADF version 2005 released - announcement from SCM | Stan van Gisbergen | Friday, 26 August |
| Non-aufbau SCF in geometry optimization | Henning Heiberg-Andersen | Wednesday, 24 August |
| Re: Solutions with partially occupied orbitals | Stan van Gisbergen | Tuesday, 23 August |
| Re: Geometry optimization of ferrous-porphyrin system failed: WARNING: BAD FIT | Stan van Gisbergen | Tuesday, 23 August |
| Solutions with partially occupied orbitals | Yong Wang (ÍõÓÀ) | Tuesday, 23 August |
| Geometry optimization of ferrous-porphyrin system failed: WARNING: BAD FIT | Yong Wang (ÍõÓÀ) | Tuesday, 23 August |
| ADF2005 workshop at ACS meeting and seminar in Philadelphia | Stan van Gisbergen | Monday, 22 August |
| Re: Single point calculation Error in ADF RUN | Marcel Swart | Monday, 22 August |
| Single point calculation Error in ADF RUN | Wang Bingwu | Sunday, 21 August |
| Re: Errors runing ADF using MPI on a cluster | Y. Huang | Thursday, 18 August |
| Re: Errors runing ADF using MPI on a cluster | Y. Huang | Wednesday, 17 August |
| Re: how to customize my ADF run environment. | Alexei Yakovlev | Wednesday, 17 August |
| how to customize my ADF run environment. | Yong Wang (ÍõÓÀ) | Wednesday, 17 August |
| Re: Errors runing ADF using MPI on a cluster | Y. Huang | Tuesday, 16 August |
| Re: Errors runing ADF using MPI on a cluster | Alexei Yakovlev | Tuesday, 16 August |
| Errors runing ADF using MPI on a cluster | Y. Huang | Monday, 15 August |
| Re: Geometry Optimisation and Single Point | Alexei Yakovlev | Tuesday, 9 August |
| Re: Geometry Optimisation and Single Point | Marcel Swart | Tuesday, 9 August |
| Geometry Optimisation and Single Point | Adam Sykes | Tuesday, 9 August |
| RE: where could I get the wonderful ASF program? | Alain Borel | Monday, 8 August |
| where could I get the wonderful ASF program? | Yong Wang (ÍõÓÀ) | Monday, 8 August |
| ADF interface for AKIRA and SNF codes for frequency calculations | Stan van Gisbergen | Monday, 25 July |
| Postdoctoral Position in Winnipeg, MB, Canada (search reopened) | H. Georg Schreckenbach | Tuesday, 12 July |
| Re: hybrid and meta-gga calculations | Nuno A. G. Bandeira | Tuesday, 5 July |
| hybrid and meta-gga calculations | Iftimie Radu Ion | Monday, 4 July |
| CIO ERROR | Xia Liu | Monday, 4 July |
| Re: Why TDDFT can calculate S1 excited state? | Marcel Swart | Monday, 27 June |
| Why TDDFT can calculate S1 excited state? | Xia Liu | Monday, 27 June |
| Some trouble with restart | Espen Tangen | Monday, 27 June |
| Re: SAOP calculations | Marcel Swart | Monday, 20 June |
| AOMix-CDA: analysis of charge transfer and polarization | S.I.Gorelsky | Friday, 10 June |
| Re: occupation problem | DCC9000 | Wednesday, 8 June |
| occupation problem | PETIT-Laurence | Wednesday, 8 June |
| SAOP calculations | Maximiliano Segala | Thursday, 2 June |
| Re: hfexchange | Marcel Swart | Wednesday, 1 June |
| hfexchange | john mcgrady | Wednesday, 1 June |
| Re: Using DENSF | Marcel Swart | Monday, 30 May |
| Using DENSF | DCC9000 | Sunday, 29 May |
| RE: A question about geometry optimization. | Li, Jun | Thursday, 26 May |
| A question about geometry optimization. | DCC9000 | Thursday, 26 May |
| Re: General ADF Question. | Marcel Swart | Wednesday, 25 May |
| General ADF Question. | Mathew M. Maye | Tuesday, 24 May |
| Followup on calculating (hyper-)polarizabilities | Mike Drummond | Tuesday, 24 May |
| Re: how to get the energy term from ADF outfile? | Marcel Swart | Wednesday, 18 May |
| how to get the energy term from ADF outfile? | YH KAN | Wednesday, 18 May |
| (graphic) visualization of BAND simulations | matteo.tusa_at_email.domain.hidden | Tuesday, 10 May |
| (graphic) visualization of BAND data | matteo.tusa_at_email.domain.hidden | Tuesday, 10 May |
| computing UV-spectra | Coussens, Betty | Monday, 2 May |
| Visualization of ADF outputs | Grigoriy Zhurko | Friday, 29 April |
| How to get beta-spin the tape41-file | Espen Tangen | Wednesday, 27 April |
| Post-doc Advert | Hazel Cox | Thursday, 21 April |
| postdoc position available at MSU, Bozeman, MT | Robert K. Szilagyi | Wednesday, 20 April |
| Creating atoms with higher nuclear charge | Espen Tangen | Tuesday, 12 April |
| Re: On Calculating Hyperpolarizabilities | Stan van Gisbergen | Tuesday, 12 April |
| On Calculating Hyperpolarizabilities | Mike Drummond | Monday, 11 April |
| Re: Child node license problem | Ilia Korobkov | Wednesday, 6 April |
| Child nodes license problem? | Ilia Korobkov | Tuesday, 5 April |
| 11th International Conference on the Applications of Density Functional Theory in Chemistry and Physics (DFT2005) | Pierre-Yves Morgantini | Friday, 1 April |
| PhD studentship | john mcgrady | Thursday, 31 March |
| total bond energies | Els van Besien | Friday, 18 March |
| Mac OS X ADF-GUI module with beta | Lindsay Roy | Wednesday, 16 March |
| Mac OSX SAOP functional error | Lindsay | Friday, 4 March |
| Re: adf pvm dual Xeon shm Linux box | Marcel Swart | Wednesday, 2 March |
| adf pvm dual Xeon shm Linux box | Gustavo Mercier | Wednesday, 2 March |
| Spin density plots | Espen Tangen | Wednesday, 23 February |
| spin-orbit ZORA | H. Georg Schreckenbach | Thursday, 10 February |
| Re: "inconsistent merge of edges. HULL32" | Marcel Swart | Thursday, 10 February |
| Re: "inconsistent merge of edges. HULL32" | Stan van Gisbergen | Thursday, 10 February |
| Re: "inconsistent merge of edges. HULL32" | Masroor Ahmad | Wednesday, 9 February |
| "inconsistent merge of edges. HULL32" | Jean-Marie Mouesca | Tuesday, 8 February |
| updated AOMix-CDA | S.I.Gorelsky | Tuesday, 1 February |
| Re: Geometry optimation problem | Marcel Swart | Thursday, 27 January |
| Geometry optimation problem | Wang Bingwu | Thursday, 27 January |
| Replacing hydrogen with an electron | Michael C N Enever | Friday, 14 January |
| Re: New error, not seen before | Alexei Yakovlev | Friday, 7 January |
| Re: problems with use of SICOEP | Erik van Lenthe | Friday, 7 January |
| New error, not seen before | Espen Tangen | Friday, 7 January |
| Forces | car.cardenas | Tuesday, 4 January |
| problems with use of SICOEP | Jose C. Conesa | Thursday, 30 December |
| Re: SAOP and B88P86 orbital ordering | Marcel Swart | Tuesday, 28 December |
| SAOP and B88P86 orbital ordering | Irina Novozhilova | Monday, 27 December |
| Chemcraft | Nuno A. G. Bandeira | Monday, 27 December |
| Fock matrix | dlichten_at_email.domain.hidden | Saturday, 18 December |
| COSMO options | Alessandro Bagno | Tuesday, 14 December |
| Re: scf convergence | Jonas Haller | Thursday, 9 December |
| what does these messages mean? | Espen Tangen | Wednesday, 8 December |
| bad fit and optimization | Yi LUO | Friday, 3 December |
| Re: NMR MO analysis problem | Erik van Lenthe | Monday, 22 November |
| NMR MO analysis problem | Helene Dinsdale | Friday, 19 November |
| Re: How to get the coordinate file out of a | Olivier Visser | Friday, 12 November |
| How to get the coordinate file out of a calculation | Espen Tangen | Thursday, 11 November |
| forces on atoms | Carlos Cárdenas | Thursday, 11 November |
| scf convergence | Els van Besien | Tuesday, 9 November |
| Orbitalplot | Nuno A. G. Bandeira | Monday, 8 November |
| Fw: ADFrom£¡ | GuanWei | Monday, 8 November |
| Re: Molekel | Marcel Swart | Friday, 5 November |
| Re: Molekel | Alexei Yakovlev | Thursday, 4 November |
| Molekel | Espen Tangen | Thursday, 4 November |
| The Coulomb potential shown by ADFview | Henning Heiberg-Andersen | Tuesday, 2 November |
| Re: spin density with densf? | Stan van Gisbergen | Saturday, 30 October |
| spin density with densf? | dlichten_at_email.domain.hidden | Saturday, 30 October |
| about NBO analysis | Wang Bingwu | Wednesday, 27 October |
| Re: NO TRANSFORMATION FOUND | Marcel Swart | Monday, 25 October |
| NO TRANSFORMATION FOUND | Els van Besien | Monday, 25 October |
| Re: How to get the file for the input of NBO analysis | Stan van Gisbergen | Monday, 25 October |
| How to get the file for the input of NBO analysis | wangbw | Monday, 25 October |
| Re: DIRECT algorithm | wangguo | Friday, 22 October |
| DIRECT algorithm | wangguo | Thursday, 21 October |
| Postdoctoral Position in Winnipeg, Canada | H. Georg Schreckenbach | Wednesday, 20 October |
| hyperpolarizabilities calculations | dwyuan_at_email.domain.hidden | Sunday, 17 October |
| "NO INDEPENDED BASIS PNTGRP" error | Grigory Shamov | Friday, 15 October |
| Postdoct position at ICIQ, Tarragona, Spain | Carles Bo | Thursday, 14 October |
| Re: third harmonic generation | Lasse Jensen | Wednesday, 13 October |
| (no subject) | Elena Shulakova | Wednesday, 13 October |
| 11th International Conference on the Applications of Density Functional Theory in Chemistry and Physics (DFT2005) | Pierre-Yves Morgantini | Wednesday, 13 October |
| Re: third harmonic generation | Stan van Gisbergen | Wednesday, 13 October |
| third harmonic generation | dwyuan_at_email.domain.hidden | Wednesday, 13 October |
| RE: Opteron | Alexei Yakovlev | Sunday, 3 October |
| Opteron | wangguo | Sunday, 3 October |
| Volunteer needed for testing new, fast ADF executable on Opteron cluster | Stan van Gisbergen | Wednesday, 29 September |
| Free trial for improved visualization modules in ADF-GUI | Stan van Gisbergen | Thursday, 23 September |
| Re: Too many points for DENSF | Stan van Gisbergen | Thursday, 16 September |
| Energy calculation with SAOP | Maximiliano Segala | Wednesday, 15 September |
| Too many points for DENSF | Henning Heiberg-Andersen | Tuesday, 14 September |
| Re: ADF, point groups and large molecules | Henning Heiberg-Andersen | Tuesday, 14 September |
| Re: List of all MO´s | Marcel Swart | Monday, 13 September |
| List of all MO´s | Espen Tangen | Monday, 13 September |
| Postdoctoral Position | Stuart Macgregor | Friday, 10 September |
| Re: Metagga list and total bonding energy | Stan van Gisbergen | Thursday, 9 September |
| Metagga list and total bonding energy | Juan María García Lastra | Wednesday, 8 September |
| Metagga list and total bonding energy | Juan María García Lastra | Wednesday, 8 September |
| RE: ADF, point groups and large molecules | Li, Jun | Monday, 6 September |
| RE: ADF, point groups and large molecules | Henning Heiberg-Andersen | Monday, 6 September |
| Re: help | Henning Heiberg-Andersen | Monday, 6 September |
| help | DingWang Yuan | Tuesday, 17 August |
| biradical | ALBERT POATER TEIXIDOR | Friday, 13 August |
| Re: ADF, point groups and large molecules | Marcel Swart | Friday, 3 September |
| RE: ADF, point groups and large molecules | Li, Jun | Friday, 3 September |
| ADF, point groups and large molecules | Henning Heiberg-Andersen | Friday, 3 September |
| Occupation numbers | Henning Heiberg-Andersen | Friday, 3 September |
| vacant chair Theoretical Chemistry Groningen | Ria Broer | Wednesday, 1 September |
| QM/MM force fields | Henning Heiberg-Andersen | Monday, 30 August |
| Re: Alternates soln's to file size limit | Stan van Gisbergen | Friday, 27 August |
| The charge of excited state | yan qi | Friday, 27 August |
| Alternates soln's to file size limit | Kris Harris | Thursday, 26 August |
| numerical integration | PENKA FOWE Emmanuel | Thursday, 26 August |
| The charge of the excitated state | yan qi | Monday, 23 August |
| Re: biradical | Charles Edwin Webster | Friday, 13 August |
| biradical | ALBERT POATER TEIXIDOR | Friday, 13 August |
| vacant chair Theoretical Chemistry in Groningen | Ria Broer | Wednesday, 11 August |
| irc | Yi LUO | Monday, 9 August |
| Re: ADF-List: Sign of hyperpolarizabilities | Lefteris Danos | Monday, 9 August |
| Re: ADF-List: Sign of hyperpolarizabilities | Marcel Swart | Friday, 6 August |
| ADF-List: Sign of hyperpolarizabilities | Lefteris Danos | Friday, 6 August |
| Computational Chemistry Workshop in Chile | Ramiro Arratia | Thursday, 5 August |
| proper use of stoll option? | Gustavo Mercier | Friday, 23 July |
| Converged Problem | Wei Haiyan | Sunday, 18 July |
| Résumé Courriels Bloqués (VIRUS) | VirusInformation | Thursday, 8 July |
| Returned mail: see transcript for details | Mail Delivery Subsystem | Wednesday, 7 July |
| Re: optimization problem of compound with symmetry C3 | Stan van Gisbergen | Wednesday, 7 July |
| optimization problem of compound with symmetry C3 | yan qi | Wednesday, 7 July |
| hi | DingWang Yuan | Monday, 12 July |
| Hyperfine coupling constants | Yuming Sun | Wednesday, 23 June |
| Re: SO-wavefunction.. | Erik van Lenthe | Wednesday, 23 June |
| Re: Second hyperpolarizablities | Stan van Gisbergen | Wednesday, 23 June |
| Second hyperpolarizablities | DingWang Yuan | Tuesday, 29 June |
| SO-wavefunction.. | vetere_at_email.domain.hidden | Tuesday, 22 June |
| Re: ADF and fitting charges to MEP | Marcel Swart | Thursday, 17 June |
| Re: Reference for NQCC needed | Erik van Lenthe | Friday, 11 June |
| Reference for NQCC needed | Josef W. Zwanziger | Thursday, 10 June |
| Re: No print MetaGGA energy? | Jochen Autschbach | Wednesday, 9 June |
| Re: No print MetaGGA energy? | Stan van Gisbergen | Wednesday, 9 June |
| No print MetaGGA energy? | Wei Haiyan | Wednesday, 9 June |
| Re: Problem with ADF2004 | Erik van Lenthe | Tuesday, 8 June |
| Problem with ADF2004 | Masroor Ahmad | Tuesday, 8 June |
| Postdoctoral position in Computational Chemistry | Jochen Autschbach | Monday, 7 June |
| logfile update | Kirk Feindel | Friday, 4 June |
| Re: pipe broken | Stan van Gisbergen | Thursday, 3 June |
| ADF and fitting charges to MEP | Gustavo Mercier | Thursday, 3 June |
| Pipe broken | Yuming Sun | Monday, 31 May |
| Fw: WORKSHOP IN CHILE | Ramiro Arratia | Friday, 28 May |
| ADF version 2004 released - announcement from SCM | Stan van Gisbergen | Tuesday, 25 May |
| Re: MM_calculations_with_ADF | Marcel Swart | Wednesday, 19 May |
| MM_calculations_with_ADF | Jordi Carbó | Wednesday, 19 May |
| How to compare the calculated A-tensors with experiment | Yuming Sun | Monday, 17 May |
| Re: Again Metagga and slaterdeterminants | Marcel Swart | Wednesday, 12 May |
| Again Metagga and slaterdeterminants | Juan María García Lastra | Wednesday, 12 May |
| Re: Metagga and slaterdeterminants | Marcel Swart | Wednesday, 12 May |
| Metagga and Slaterdeterminants | PENKA FOWE Emmanuel | Wednesday, 12 May |
| Metagga and slaterdeterminants | Juan María García Lastra | Wednesday, 12 May |
| Re: Hyperpolarisability values | Stan van Gisbergen | Wednesday, 12 May |
| Hyperpolarisability values | Lefteris Danos | Tuesday, 11 May |
| Hyperpolarisability values | Lefteris Danos | Tuesday, 11 May |
| Re: Gradients in QMMM job | Marcel Swart | Monday, 10 May |
| Possible trouble with ADF-BAND Lattice Statement | Josef W. Zwanziger | Monday, 10 May |
| Gradients in QMMM job | Reinaldo Pis Diez | Monday, 10 May |
| Mulliken labels | Jason Sonnenberg | Friday, 7 May |
| Fragment efficiency | Josef W. Zwanziger | Thursday, 29 April |
| Tb basis set-4f shell in core | LINDSAY!!! | Monday, 26 April |
| Problems with SCF convergence in calculations with lanthanides | Simone Tomasi | Friday, 23 April |
| Re: Linear Transit vs Intrinsic Reaction Coordinate | Ben Herbert | Sunday, 18 April |
| Linear Transit vs Intrinsic Reaction Coordinate | Michael Drummond | Sunday, 18 April |
| zwitterionic molecules | Irina Novozhilova | Friday, 16 April |
| Re: double-group symmetry information | Ramiro Arratia | Friday, 16 April |
| double-group symmetry information | Yinghua Shen | Friday, 16 April |
| zwitterionic molecules | Irina Novozhilova | Thursday, 15 April |
| Re: how to get Ru(II) S=0.5 low spin state? | Masroor Ahmad | Tuesday, 13 April |
| how to get Ru(II) S=0.5 low spin state? | Wei Haiyan | Monday, 12 April |
| error in frequencies run | Wadepohl | Monday, 5 April |
| 3-year Postdoc position in Groningen | Paul L. de Boeij | Monday, 29 March |
| Re: Spin-Orbit coupling SFO analysis | Erik van Lenthe | Friday, 26 March |
| (no subject) | Mihail Atanasov | Thursday, 25 March |
| SWizard update | S.I.Gorelsky | Thursday, 25 March |
| excitation energies | Karine Costuas | Thursday, 25 March |
| Re: MAXMEMORYUSAGE Keyword | Peter Stol | Tuesday, 23 March |
| Re: Scaled ZORA energy correction | Erik van Lenthe | Tuesday, 23 March |
| Re: MAXMEMORYUSAGE Keyword | Marcel Swart | Monday, 22 March |
| Scaled ZORA energy correction | gas5x_at_email.domain.hidden | Monday, 22 March |
| Scaled ZORA energy correction | Grigory Shamov | Monday, 22 March |
| MAXMEMORYUSAGE Keyword | Ben Herbert | Monday, 22 March |
| Re: matrix output | bingwuwang | Monday, 22 March |
| matrix output | bingwuwang | Monday, 22 March |
| Re: compiling ADF2.3 on linux? | Jochen Autschbach | Tuesday, 16 March |
| compiling ADF2.3 on linux? | Wenge Han | Tuesday, 16 March |
| Re: ERROR 4. POLYHE | Stan van Gisbergen | Monday, 15 March |
| ERROR 4. POLYHE | Laura Michelsen | Monday, 15 March |
| Re: Optimization before Response calculation | Marcel Swart | Friday, 12 March |
| Optimization before Response calculation | Yuming Sun | Friday, 12 March |
| The result of TD-DFT | yan qi | Thursday, 11 March |
| Error | Jason DAcchioli | Wednesday, 10 March |
| MPICH: p4_error Could not gethostbyname | Jordi Carbo | Tuesday, 9 March |
| Re: (Hyper) Polarizabilities | Stan van Gisbergen | Monday, 8 March |
| (Hyper) Polarizabilities | yan qi | Sunday, 7 March |
| DELETE previous mail from today, supposedly from swart@chem.vu.nl | Marcel Swart | Friday, 5 March |
| Re: lanthanium | Erik van Lenthe | Tuesday, 2 March |
| i want to get ASF program | Wei Haiyan | Saturday, 28 February |
| Re: line 132: 26840 Segmentation fault | Stan van Gisbergen | Friday, 27 February |
| line 132: 26840 Segmentation fault | Maximiliano Segala | Thursday, 26 February |
| lanthanium | vetere_at_email.domain.hidden | Wednesday, 25 February |
| Geometry optimization troubles | Josef W. Zwanziger | Tuesday, 24 February |
| Re: fractional occupations and esr properties. | Erik van Lenthe | Friday, 20 February |
| fractional occupations and esr properties. | Valentina VETERE | Thursday, 19 February |
| Re: geometry optimization | Stan van Gisbergen | Tuesday, 17 February |
| occupation in an unrestricted fragment | erika | Tuesday, 17 February |
| Re: File error | Marcel Swart | Monday, 16 February |
| Re: ESR | Marcel Swart | Monday, 16 February |
| ESR | Yuming Sun | Monday, 16 February |
| File error | Jason DAcchioli | Saturday, 14 February |
| Re: ADF and network | Erik van Lenthe | Monday, 9 February |
| ADF and network | Maximiliano Segala | Friday, 6 February |
| Re: SYMMETRY values? | Jochen Autschbach | Tuesday, 3 February |
| Re: SYMMETRY values? | Stan van Gisbergen | Tuesday, 3 February |
| SYMMETRY values? | Josef W. Zwanziger | Tuesday, 3 February |
| Re: geometry optimization | Marcel Swart | Monday, 2 February |
| geometry optimization | Karine Costuas | Monday, 2 February |
| (job available) | K. Anderson | Thursday, 22 January |
| Workshop in Chile | Ramiro Arratia | Thursday, 22 January |
| Re: UV-Vis Spectra | S.I.Gorelsky | Wednesday, 21 January |
| TiO2 k-points | Iordanova, Nedialka I (Nellie) | Friday, 16 January |
| print ovlbas | Masroor Ahmad | Thursday, 15 January |
| Graduate student positions in Winnipeg, MB, Canada | H. Georg Schreckenbach | Wednesday, 14 January |
| missing kidxx (2) | Masroor Ahmad | Wednesday, 14 January |
| missing kidxx | Masroor Ahmad | Wednesday, 14 January |
| QTENS and ADF-BAND | Josef W. Zwanziger | Tuesday, 13 January |
| unexpected spin Mulliekn populations | Wei Haiyan | Monday, 12 January |
| g-tensor calculations in presence of external field? | Alex Angerhofer | Friday, 9 January |
| Re: occupations | Irina Novozhilova | Monday, 5 January |
| occupations | Irina Novozhilova | Monday, 5 January |
| [ About Ionization Eergy] | Masroor Ahmad | Sunday, 4 January |
| About Ionization Eergy | Masroor Ahmad | Sunday, 4 January |
| How to calculate the reduction potential? | Yuming Sun | Sunday, 4 January |
| question about spin-orbit coupling calculation | Wang Mingwei | Wednesday, 31 December |
| relativistic effect | Yinghua Shen | Friday, 19 December |
| Job opening at SCM for Scientific Software Developer | Stan van Gisbergen | Thursday, 18 December |
| Becke-Perdew vs. BP86 | Marcel Swart | Thursday, 18 December |
| option for STO in BAND | MANUEL PEREZ JIGATO | Friday, 12 December |
| Time-Dependent Density-Functional Theory: Prospects and Applications | Fernando Nogueira | Tuesday, 9 December |
| Re: Digits for geometry | Marcel Swart | Wednesday, 10 December |
| Digits for geometry | Yinghua Shen | Wednesday, 10 December |
| How to correctly specify SAOP input? | Masroor Ahmad | Tuesday, 9 December |
| Positive HOMO values | Masroor Ahmad | Friday, 5 December |
| Re: Double-group symmetry | Ramiro Arratia | Thursday, 4 December |
| Postdoctoral Fellowships | Ramiro Arratia | Thursday, 4 December |
| Double-group symmetry | Maximiliano Segala | Thursday, 4 December |
| Calgary Ph.D. studentships in computational chemistry | Tom Ziegler | Tuesday, 2 December |
| C2 symmetry | Irina Novozhilova | Tuesday, 2 December |
| No apparent progress in computation | Henning Heiberg-Andersen | Wednesday, 26 November |
| Re: about memory | Stan van Gisbergen | Tuesday, 25 November |
| Re: big calcul | Stan van Gisbergen | Tuesday, 25 November |
| Re: Block Length | Stan van Gisbergen | Tuesday, 25 November |
| Block Length | Juan María García Lastra | Monday, 24 November |
| Block Length | Juan María García Lastra | Monday, 24 November |
| maxmemoryusage | Jardillier Nicolas | Monday, 24 November |
| about memory | Jardillier Nicolas | Monday, 24 November |
| big calcul | Jardillier Nicolas | Friday, 21 November |
| Re: INCONSISTENCY ROTPLG | Stan van Gisbergen | Wednesday, 19 November |
| INCONSISTENCY ROTPLG | Yinghua Shen | Wednesday, 19 November |
| Re: QMMM frequencies | Marcel Swart | Tuesday, 18 November |
| QMMM frequencies | Karine Costuas | Tuesday, 18 November |
| Re: Extra DFT term (g_xc) too large? | Stan van Gisbergen | Friday, 14 November |
| adfview errors | DingWang Yuan | Friday, 14 November |
| Extra DFT term (g_xc) too large? | Lefteris Danos | Thursday, 13 November |
| RV: Problems with SAOP | Juan María García Lastra | Thursday, 13 November |
| RV: Problems with SAOP | Juan María García Lastra | Thursday, 13 November |
| Unusual output | Jason DAcchioli | Tuesday, 11 November |
| Optimization procedures | C.A.Sams | Monday, 10 November |
| ADF on AMD-Athlon hardware | Wadepohl | Friday, 7 November |
| is there anyone who can give me an input file for PDOS calculation? | Bin Deng | Thursday, 6 November |
| processors, benchmarks: summary | H. Georg Schreckenbach | Monday, 3 November |
| Re: processors benchmarks etc. | Drew McCormack | Friday, 31 October |
| Re: CIO_ERROR | Stan van Gisbergen | Monday, 3 November |
| Re: processors benchmarks etc. | Stan van Gisbergen | Monday, 3 November |
| CIO_ERROR | Bin Deng | Sunday, 2 November |
| processors benchmarks etc. | H. Georg Schreckenbach | Friday, 31 October |
| Re: query on linear dependence of fit functions | Roar A. Olsen | Tuesday, 28 October |
| Re: query on linear dependence of fit functions | MANUEL PEREZ JIGATO | Tuesday, 28 October |
| CIO_ERROR | chiara.maccato | Monday, 20 October |
| Re: segmentation fault | Stan van Gisbergen | Thursday, 23 October |
| segmentation fault | Masroor Ahmad | Thursday, 23 October |
| Re: Memory error | Marcel Swart | Wednesday, 22 October |
| Memory error | Espen Tangen | Wednesday, 22 October |
| Re: MO analysis | Marcel Swart | Saturday, 18 October |
| MO analysis | Herr Sonnenberg | Friday, 17 October |
| Re: TOO MANY VARIABLES. INPVAR | Marcel Swart | Wednesday, 15 October |
| TOO MANY VARIABLES. INPVAR | Ducéré Jean-Marie | Wednesday, 15 October |
| question about deta SCF method | bingwuwang | Wednesday, 15 October |
| how to interchange two orbitals | bingwuwang | Wednesday, 15 October |
| Irreducible representations in double-group symmetry | Maximiliano Segala | Tuesday, 14 October |
| spin-orbit | Mohamed Zbiri | Tuesday, 14 October |
| problem with threads in parallel run | MANUEL PEREZ JIGATO | Tuesday, 14 October |
| Re: A question about Mayer's bond index | Nuno A. G. Bandeira | Thursday, 9 October |
| Re: A question about Mayer's bond index | Nuno A. G. Bandeira | Thursday, 9 October |
| Mayer's bond order | Irina Novozhilova | Wednesday, 8 October |
| Re: A question about Mayer's bond index | Stan van Gisbergen | Thursday, 9 October |
| Re: A question about Mayer's bond index | Nuno A. G. Bandeira | Wednesday, 8 October |
| A question about Mayer's bond index | wangbw | Wednesday, 8 October |
| print Smat | Irina Novozhilova | Monday, 6 October |
| Re: A qustion about possible NBO analysis in ADF | Stan van Gisbergen | Monday, 6 October |
| A qustion about possible NBO analysis in ADF | wangbw | Monday, 6 October |
| Re: Question about B3LYP | Stan van Gisbergen | Monday, 6 October |
| Question about B3LYP | bingwuwang | Monday, 6 October |
| Re: Re: NBO within ADF | Stan van Gisbergen | Tuesday, 23 September |
| Re: Re: NBO within ADF | Nuno A. G. Bandeira | Monday, 22 September |
| Re: NBO within ADF | Stan van Gisbergen | Monday, 22 September |
| NBO within ADF | Luigi Cavallo | Friday, 19 September |
| "SPHERE TOO LARGE" | Henning Heiberg-Andersen | Friday, 19 September |
| Re: About Optim. step report | Drew McCormack | Thursday, 18 September |
| About Optim. step report | Masroor Ahmad | Thursday, 18 September |
| Re: DIIS in Geometry Optimization | Marcel Swart | Monday, 8 September |
| Re: DIIS in Geometry Optimization | Drew McCormack | Monday, 8 September |
| DIIS in Geometry Optimization | Masroor Ahmad | Monday, 8 September |
| how input k-point in BAND | cslin | Saturday, 6 September |
| ask for questions | ¹ØÍþ | Tuesday, 2 September |
| Internal list of elements | Espen Tangen | Wednesday, 27 August |
| Re: Visualization for ADF-BAND | Jan-Willem Handgraaf | Wednesday, 27 August |
| Visualization for ADF-BAND | Lindsay Roy | Monday, 25 August |
| Re: Conversion from CML format | Henry Chermette | Monday, 25 August |
| Conversion from CML format | Ichiro Nagano | Monday, 25 August |
| BAND-tddft for 2-dimensional slabs (surfaces) | MANUEL PEREZ JIGATO | Wednesday, 20 August |
| ADF problem | Yinghua Shen | Tuesday, 19 August |
| Theoretical studies of Ziegler-Natta catalysts in Calgary | Tom Ziegler | Tuesday, 19 August |
| Re: UV-Vis Spectra | Stan van Gisbergen | Tuesday, 19 August |
| UV-Vis Spectra | Patrick Crewdson | Tuesday, 19 August |
| Re: Question about Basis Sets | Marcel Swart | Monday, 18 August |
| Re: Question about Basis Sets | Stan van Gisbergen | Monday, 18 August |
| Question about Basis Sets | Sebas | Monday, 18 August |
| Re: optmize the excited state structure | Michael Atanasov | Thursday, 14 August |
| Postdoctoral Position in Winnipeg, Manitoba, Canada | H. Georg Schreckenbach | Wednesday, 13 August |
| optmize the excited state structure | cslin | Wednesday, 13 August |
| TDDFT with Band | Dr Adam Bridgeman | Tuesday, 12 August |
| RE: Question about TDDFT | kiran boggavarapu | Tuesday, 12 August |
| Re: Question about TDDFT | Charles Edwin Webster | Tuesday, 12 August |
| RE: Question about TDDFT | Li, Jun | Tuesday, 12 August |
| (no subject) | Mariela Finetti | Tuesday, 12 August |
| Re: which is the closest XC functional to BLYP in Gaussian98 | Marcel Swart | Tuesday, 12 August |
| Question about TDDFT | Yinghua Shen | Tuesday, 12 August |
| (no subject) | Theodoor de Jong | Monday, 11 August |
| (job) Senior Drug Discovery Applications Scientist - New York | Work Wonders Staffing | Friday, 8 August |
| Gradient is not reproduced | Masroor Ahmad | Thursday, 7 August |
| Organic anions and diffuse functions | Jason DAcchioli | Thursday, 7 August |
| Re: Orbital localization | Jochen Autschbach | Tuesday, 29 July |
| COSMO and FRAGMENTS APPROACH | Els van Besien | Friday, 25 July |
| Orbital localization | Nuno A. G. Bandeira | Wednesday, 23 July |
| BLYP functional in ADF | Irina Novozhilova | Tuesday, 15 July |
| FRAGMENTS APPROACH | Els van Besien | Tuesday, 15 July |
| Re: occupation | Nuno A. G. Bandeira | Friday, 11 July |
| RE: occupation | Li, Jun | Friday, 11 July |
| RE: kfopvr: Attempt to open unknown variable : | ALBERT POATER TEIXIDOR | Wednesday, 9 July |
| Re: occupation | Luo Yi | Wednesday, 9 July |
| occupation | dwyuan_at_email.domain.hidden | Wednesday, 9 July |
| RE: HOMO-LUMO gap | Li, Jun | Thursday, 3 July |
| HOMO-LUMO gap | dwyuan_at_email.domain.hidden | Thursday, 3 July |
| HOMO-LUMO gap | dwyuan_at_email.domain.hidden | Thursday, 3 July |
| Hessian Update | Masroor Ahmad | Wednesday, 2 July |
| FOURTH POINT NOT FOUND | Els van Besien | Wednesday, 2 July |
| kfopvr: Attempt to open unknown variable : qscal_A | Andrey V. Tutukin | Tuesday, 1 July |
| Re: Ovlbas key | Stan van Gisbergen | Tuesday, 1 July |
| Re: Restart an incomplete optimization | Luo Yi | Tuesday, 1 July |
| Restart an incomplete optimization | Yubo Fan | Tuesday, 1 July |
| RE: adf geometry transformation | Li, Jun | Monday, 30 June |
| Re: adf geometry transformation | Nuno A. G. Bandeira | Monday, 30 June |
| Re: adf geometry transformation | Olivier Visser | Monday, 30 June |
| archive public | Olivier Visser | Monday, 30 June |
| adf geometry transformation | Yubo Fan | Monday, 30 June |
| Ovlbas key | Nuno A. G. Bandeira | Monday, 30 June |
| MAPPING FAILED - error | Els van Besien | Monday, 30 June |
| basis set error | Herr Sonnenberg | Friday, 27 June |
| Re: Problems with ADF2003.01 | Stan van Gisbergen | Monday, 23 June |
| Re: Problems with ADF2003.01 | Drew McCormack | Monday, 23 June |
| Problems with ADF2003.01 | Teresa Barriuso | Monday, 23 June |
| Change to the ADF-LIST archive: public and searchable! | Olivier Visser | Friday, 20 June |
| hexagonal cells- BAND | MANUEL PEREZ JIGATO | Tuesday, 17 June |
| information from RESPONSE part in BAND | MANUEL PEREZ JIGATO | Monday, 16 June |
| warning message | MANUEL PEREZ JIGATO | Friday, 13 June |
| Ghost atoms for vacancies in solids | MANUEL PEREZ JIGATO | Friday, 13 June |
| Re: BSSE and relativistic options | angelo vargas | Friday, 13 June |
| Re: BSSE and relativistic options | Jochen Autschbach | Thursday, 12 June |
| Re: k-points of full BZ | Paul L. de Boeij | Wednesday, 11 June |
| a different bug in BAND response calculations (tcdft) | MANUEL PEREZ JIGATO | Wednesday, 11 June |
| Full set of K points in band | Serguei Patchkovskii | Tuesday, 10 June |
| Re: Archive Online | Jason DAcchioli | Tuesday, 10 June |
| QZ4P basis for BAND | MANUEL PEREZ JIGATO | Tuesday, 10 June |
| Archive Online | Olivier Visser | Tuesday, 10 June |
| TD_CDFT in BAND/ADF | Paul L. de Boeij | Tuesday, 10 June |
| Re: warning message running BAND | Olivier Visser | Tuesday, 10 June |
| Re: | Marcel Swart | Tuesday, 10 June |
| Maximum memory exceeded problem | Reinaldo Pis Diez | Monday, 9 June |
| OCCUPATIONS data block | Anas Natsheh | Sunday, 8 June |
| Re: warning message running BAND | MANUEL PEREZ JIGATO | Monday, 9 June |
| Re: warning message running BAND | Roar A. Olsen | Friday, 6 June |
| comment on accuracy parameter in BAND input file | MANUEL PEREZ JIGATO | Friday, 6 June |
| Re: warning message running BAND | MANUEL PEREZ JIGATO | Friday, 6 June |
| slow calculations | Alessandro Bagno | Friday, 6 June |
| Re: warning message running BAND | Roar A. Olsen | Thursday, 5 June |
| warning message running BAND | MANUEL PEREZ JIGATO | Thursday, 5 June |
| Re: Athlon XP or P4? | Stan van Gisbergen | Tuesday, 3 June |
| file-space estimate for BAND at runtime | MANUEL PEREZ JIGATO | Tuesday, 3 June |
| Wanted: Troublesome geometry optimizations | Drew McCormack | Tuesday, 3 June |
| Re: Athlon XP or P4? | Drew McCormack | Tuesday, 3 June |
| BSSE and relativistic options | angelo vargas | Tuesday, 3 June |
| Athlon XP or P4? | Alex Angerhofer | Tuesday, 3 June |
| BSSE and relativistic options | angelo vargas | Tuesday, 3 June |
| TDDFT checkups | MANUEL PEREZ JIGATO | Friday, 30 May |
| restart of TDDFT with BAND (not ADF) | MANUEL PEREZ JIGATO | Friday, 30 May |
| mass email asking for help, if not interested, please delete it | Yinghua Shen | Thursday, 29 May |
| OCCUPATIONS keyword | Jason DAcchioli | Tuesday, 27 May |
| Re: file format converting | Marcel Swart | Friday, 23 May |
| Re: problems with epr of large systems | Alex Angerhofer | Friday, 23 May |
| Re: problems with epr of large systems | Serguei Patchkovskii | Friday, 23 May |
| Re: problems with epr of large systems | Marcel Swart | Friday, 23 May |
| problems with epr of large systems | Alex Angerhofer | Thursday, 22 May |
| Re: steep 1s basis sets | Erik van Lenthe | Friday, 23 May |
| steep 1s basis sets | Kris Harris | Thursday, 22 May |
| Re: | Anas Natsheh | Wednesday, 21 May |
| Re: external potential | Serguei Patchkovskii | Wednesday, 21 May |
| Re: | Marcel Swart | Wednesday, 21 May |
| (no subject) | C.A.Sams | Wednesday, 21 May |
| external potential | katrin spiegel | Wednesday, 21 May |
| epsfit | Rauzy Cédrick | Monday, 19 May |
| Re: Spin orbit calculation, SFO MO coefficients? | Jochen Autschbach | Thursday, 15 May |
| Re: Spin orbit calculation, SFO MO coefficients? | Nuno A. G. Bandeira | Wednesday, 14 May |
| Re: Spin orbit calculation, SFO MO coefficients? | Erik van Lenthe | Wednesday, 14 May |
| Re: Spin orbit calculation, SFO MO coefficients? | Marcel Swart | Tuesday, 13 May |
| Spin orbit calculation, SFO MO coefficients? | Pio Baettig | Tuesday, 13 May |
| Re: error in Polyhe | Marcel Swart | Monday, 12 May |
| error in Polyhe | Espen Tangen | Sunday, 11 May |
| ADF failure in a spin-orbit calc. | Alessandro Bagno | Monday, 5 May |
| about oscillator strength of singlet to triplet by TDDFT | wang xiaojing | Sunday, 4 May |
| How to caculate frequencies in BAND? | zmx\(fjirsm\) | Tuesday, 29 April |
| Total charge density | dwyuan_at_email.domain.hidden | Saturday, 19 April |
| ADF Problem | Patrick Crewdson | Friday, 11 April |
| chi and epsilon in BAND TDDFT | Serguei Patchkovskii | Wednesday, 9 April |
| Re: ESR A-tensor benchmarking? | Jochen Autschbach | Wednesday, 9 April |
| Re: ESR A-tensor benchmarking? | Erik van Lenthe | Wednesday, 9 April |
| electrostatic potential for excited states ? | Lamine Madjet | Tuesday, 8 April |
| ESR A-tensor benchmarking? | Jason DAcchioli | Saturday, 5 April |
| Coordinates in Restrt file | Masroor, Ahmad Bangesh | Thursday, 3 April |
| Date: Wed, 26 Mar 2003 14:10:07 +0100 | Masroor, Ahmad Bangesh | Wednesday, 26 March |
| Segmentation fault | Masroor, Ahmad Bangesh | Monday, 24 March |
| Re: ADF 2003 Windows + Cygwin | Erik van Lenthe | Monday, 24 March |
| ADF 2003 | Nuno A. G. Bandeira | Sunday, 23 March |
| scaling of BAND | Hans Vansweevelt | Thursday, 20 March |
| Re: structure formate convertor | angelo vargas | Wednesday, 19 March |
| rdt21 | Karine Costuas | Wednesday, 19 March |
| Re: segmentation fault on linux | mihail atanasov | Tuesday, 18 March |
| segmentation fault on linux | Hans Vansweevelt | Tuesday, 18 March |
| parallel run | dwyuan_at_email.domain.hidden | Monday, 17 March |
| requirements for BAND | Hans Vansweevelt | Friday, 14 March |
| Re: Excitation energies | Stan van Gisbergen | Friday, 14 March |
| Excitation energies | Michael Patzschke | Thursday, 13 March |
| structure formate convertor | Anas Natsheh | Monday, 10 March |
| Excitation energies for large molecules ? | Lamine Madjet | Thursday, 6 March |
| Job announcement | Paul L. de Boeij | Tuesday, 4 March |
| Re: zero vector in R3ANGL | swart_at_email.domain.hidden | Monday, 10 March |
| zero vector in R3ANGL | Masroor, Ahmad Bangesh | Monday, 10 March |
| Unknown Error message | Herr Sonnenberg | Friday, 7 March |
| Re: Fixing atoms in cartesian and internal space | Michael Seth | Wednesday, 26 February |
| Re: Re: Fixing atoms in cartesian and internal space | Timm Essigke | Wednesday, 26 February |
| Re: Re: Fixing atoms in cartesian and internal space | Serguei Patchkovskii | Wednesday, 26 February |
| Re: Fixing atoms in cartesian and internal space | Timm Essigke | Wednesday, 26 February |
| Fixing atoms in cartesian and internal space | Timm Essigke | Wednesday, 26 February |
| Fixing atoms in cartesian and internal space | Timm Essigke | Wednesday, 26 February |
| PostDoctoral Position | Marie-Liesse DOUBLET | Tuesday, 18 February |
| nmr calculations | Alessandro Bagno | Friday, 21 February |
| List of all MOs | Maximiliano Segala | Tuesday, 18 February |
| Vacancies for two Ph.D. students f/m at VU, Amsterdam | Matthias Bickelhaupt | Tuesday, 18 February |
| Fwd: PDF position in TD-DFT at Calgary | Tom Ziegler | Sunday, 9 February |
| Re: ADF basis-set | Serguei Patchkovskii | Wednesday, 5 February |
| Natural Bond Orbital analysis | Nuno A. G. Bandeira | Wednesday, 5 February |
| EU postdoc fellowship with SCM and Baerends Theoretical Chemistry group | Stan van Gisbergen | Wednesday, 5 February |
| Re: ADF basis-set | Erik van Lenthe | Wednesday, 5 February |
| Re: ADF basis-set | Marcel Swart | Wednesday, 5 February |
| ADF basis-set | Michael Patzschke | Wednesday, 5 February |
| thank you for reply | xu gang | Tuesday, 4 February |
| Re: Time-Dependent DFT Nomenclature | Stan van Gisbergen | Tuesday, 4 February |
| Time-Dependent DFT Nomenclature | Michael Drummond | Tuesday, 4 February |
| Phenyl rings in PPhxR3-x complexes | Thomas Gilbert | Wednesday, 29 January |
| Re: Questions about comparing excited state energies | Serguei Patchkovskii | Friday, 24 January |
| Questions about comparing excited state energies | Michael Drummond | Friday, 24 January |
| heterogenous clusters | Wadepohl | Tuesday, 21 January |
| Re: What limited ADF one job/one time? | Fred Youhanaie | Monday, 20 January |
| Re: What limited ADF one job/one time? | Marcel Swart | Friday, 17 January |
| Re: What limited ADF one job/one time? | Olivier Visser | Monday, 20 January |
| Memory trouble | Espen Tangen | Friday, 17 January |
| What limited ADF one job/one time? | zmx(fjirsm) | Friday, 17 January |
| question about lam/mpi and adf | zmx(fjirsm) | Thursday, 16 January |
| Re: ADF runs VERY slow on dual Athlon box. | Marcel Swart | Friday, 10 January |
| RE: ADF runs VERY slow on dual Athlon box. | Li, Jun | Friday, 10 January |
| ADF runs VERY slow on dual Athlon box. | Tris Youngs | Friday, 10 January |
| line 209: 5551 Broken pipe | chiara | Friday, 20 December |
| Quantum Inorganic Chemistry Conference, April 2003, York, UK | Stan van Gisbergen | Tuesday, 17 December |
| Re: BAD FIT | Erik van Lenthe | Tuesday, 17 December |
| Re: BAD FIT | Erik van Lenthe | Tuesday, 17 December |
| BAD FIT | Xavi | Thursday, 12 December |
| deuterium shieldings | H. Georg Schreckenbach | Wednesday, 11 December |
| Re: Isotopic shifts in shielding tensors | Serguei Patchkovskii | Wednesday, 11 December |
| (no subject) | owner-adf-list_at_email.domain.hidden | Wednesday, 11 December |
| Re: intrapolation error | Marcel Swart | Tuesday, 3 December |
| intrapolation error | Katrin Spiegel | Tuesday, 3 December |
| Re: ADF List:Block Size too small | Marcel Swart | Friday, 29 November |
| ADF List:Block Size too small | Grant Anderson | Friday, 29 November |
| Computational/theoretical chemistry PostDoc or Ph.D. student positions available | Jochen Autschbach | Wednesday, 27 November |
| ADF and Molekel | Stan van Gisbergen | Friday, 22 November |
| Molekel | Nuno A. G. Bandeira | Friday, 22 November |
| SCM advice: COSMO calculations on symmetric molecules | Stan van Gisbergen | Friday, 22 November |
| Fwd: BOUNCE adf-list@scm.com: Non-member submission from [Jochen Autschbach <jochen@chemie.uni-erlangen.de>] | Olivier Visser | Thursday, 21 November |
| internal failure STEIN | Kristian Olsen | Tuesday, 19 November |
| How to improve ADF performance on modern supercomputers | Stan van Gisbergen | Thursday, 14 November |
| Re: To: adf-list@scm.com | Marcel Swart | Monday, 11 November |
| (no subject) | Yinghua Shen | Saturday, 9 November |
| Re: Optimization in S_4 symmetry | Stan van Gisbergen | Friday, 8 November |
| Re: QM/MM calculation of light actinides and lanthanides | Marcel Swart | Friday, 8 November |
| QM/MM calculation of light actinides and lanthanides | txyang | Friday, 8 November |
| S_4 symmetry | Andrey V. Tutukin | Wednesday, 6 November |
| Re: ADF optimization with multiple minima | Stan van Gisbergen | Wednesday, 6 November |
| (no subject) | Dora Sousa | Monday, 4 November |
| (no subject) | Yinghua Shen | Sunday, 3 November |
| problem | Nathalie Auger | Monday, 28 October |
| modifystartpotential help | Irina Novozhilova | Friday, 25 October |
| question | Nathalie Auger | Monday, 28 October |
| Post-Doc position in Kyoto | Isao TANAKA | Thursday, 10 October |
| STOP RECEIVED FROM... | Timm Essigke | Thursday, 10 October |
| postdoc position available | mike drew | Wednesday, 9 October |
| Need some help with ADF | Espen Tangen | Tuesday, 8 October |
| Total Energy & Potentials | Michael Patzschke | Monday, 30 September |
| overlap of SFO | Wei Haiyan | Monday, 30 September |
| densf | Wei Haiyan | Sunday, 29 September |
| RE : ASF program | rauzy cedrick | Wednesday, 25 September |
| ASF program | Glen Akibo-Betts | Wednesday, 25 September |
| Multiplet calculations ! | lotfi Belkhiri | Tuesday, 24 September |
| error in TDDFT | kiran boggavarapu | Tuesday, 24 September |
| (no subject) | Michael Atanasov | Friday, 20 September |
| a question | Wei Haiyan | Friday, 20 September |
| about MULLIKEN analysis in BNAD | Ke, X. | Friday, 13 September |
| Dangerous behavior of rm command on recent Linux distributions | Stan van Gisbergen | Friday, 13 September |
| Re: relativistic multiplet states | Erik van Lenthe | Wednesday, 11 September |
| relativistic multiplet states | Glen Akibo-Betts | Tuesday, 10 September |
| Build your own diffuse basis and fit sets for ADF | Stan van Gisbergen | Monday, 9 September |
| More on diffuse basis sets | Alessandro Bagno | Friday, 6 September |
| Re: Fit Sets for diffuse basis sets | Stan van Gisbergen | Thursday, 5 September |
| Fit sets | Catharine Esterhuysen | Thursday, 5 September |
| Bug in point charge treatment of ADF | Stan van Gisbergen | Tuesday, 27 August |
| Problematic Z-matrix geometry optimizations in ADF | Stan van Gisbergen | Friday, 23 August |
| Re: poin charge | Kirk Feindel | Tuesday, 13 August |
| poin charge | Luo Yi | Monday, 12 August |
| NMR shift calculation | Fran Stephens | Tuesday, 6 August |
| Beta release of PDB2ADF | Marcel Swart | Monday, 5 August |
| Re: ADF bug needs urgent fixing | Marcel Swart | Saturday, 3 August |
| ADF bug needs urgent fixing | Rob Deeth | Saturday, 3 August |
| wrong nr removed | Irina Novozhilova | Saturday, 3 August |
| Fractional Occupation | kiran boggavarapu | Thursday, 1 August |
| Re: ZORA basis sets for n-rel calculations? | Erik van Lenthe | Wednesday, 31 July |
| Re: Meaning of "unrestricted" in spin-orbit calculations? | Erik van Lenthe | Wednesday, 31 July |
| Re: lone pairs (LP) in QMMM? | Marcel Swart | Friday, 26 July |
| Re: END FOUND WITHOUT PRECEDING BLOCK KEY | Marcel Swart | Friday, 26 July |
| END FOUND WITHOUT PRECEDING BLOCK KEY | angelo vargas | Friday, 26 July |
| lone pairs (LP) in QMMM? | Pierre Kennepohl | Thursday, 25 July |
| adf-list archive? | M.G. Malott | Tuesday, 23 July |
| Re: QMMM problem | Marcel Swart | Tuesday, 23 July |
| Re: ADFcompil/PGF90 | Marcel Swart | Tuesday, 23 July |
| RE: ADFcompil/PGF90 | ALBERT POATER TEIXIDOR | Friday, 19 July |
| QMMM problem |