From hamedhashemi26 at gmail.com Fri Jul 8 12:13:27 2022 From: hamedhashemi26 at gmail.com (Hamed Hashemi) Date: Fri, 8 Jul 2022 12:13:27 +0200 Subject: [ADF-LIST] HOMO and LUMO Message-ID: Good day Is there any tutorial on how to calculate energies for HUMO and LOMO? Thanks in advance, Regards, Hamed -------------- next part -------------- An HTML attachment was scrubbed... URL: From lotfi.belkhiri at umc.edu.dz Fri Jul 8 15:03:33 2022 From: lotfi.belkhiri at umc.edu.dz (Belkhiri, lotfi) Date: Fri, 8 Jul 2022 14:03:33 +0100 Subject: [ADF-LIST] HOMO and LUMO In-Reply-To: References: Message-ID: Dear Hamed, The HOMO and LUMO, are the FMOs which can be computed and viewed by AMSview or AMS Levels via AMSjobs plateforme. Onece the calculations finished, just select your job and clic on the levels to depict the MO energies. You can also view the output file and find the energy levels or the FMOs one. There is a good tutorial on the AMSjobs which summarize all you need. Good luck Lotfi Le ven. 8 juil. 2022 ? 12:19, Hamed Hashemi a ?crit : > Good day > > Is there any tutorial on how to calculate energies for HUMO and LOMO? > > Thanks in advance, > > Regards, > Hamed > _______________________________________________ > ADFlist mailing list > ADFlist at scm.com > https://lists.scm.com/mailman/listinfo/adflist > -------------- next part -------------- An HTML attachment was scrubbed... URL: From p.szkudlarek at cent.uw.edu.pl Wed Jul 13 13:47:04 2022 From: p.szkudlarek at cent.uw.edu.pl (Piotr Szkudlarek) Date: Wed, 13 Jul 2022 13:47:04 +0200 Subject: [ADF-LIST] Problem with calculating the enthalpy of a single - atom anion (N-) Message-ID: Dear community, I am trying to calculate enthalpy and the Gibbs free energy for N- anion. Since it only contains a single atom, I cannot do it by simply performing the frequencies calculations. Do you know any way of solving this problem? Yours faithfully, Piotr Szkudlarek -------------- next part -------------- An HTML attachment was scrubbed... URL: From yakovlev at scm.com Thu Jul 14 12:21:21 2022 From: yakovlev at scm.com (Alexei Yakovlev) Date: Thu, 14 Jul 2022 12:21:21 +0200 Subject: [ADF-LIST] Problem with calculating the enthalpy of a single - atom anion (N-) In-Reply-To: References: Message-ID: <8cf6f9b7-e53b-37ee-7c54-6c73e077e00e@scm.com> Dear Piotr, For a single atom, you can just ignore the rotational and vibrational entropy contributions because there are no associated states. Kind regards, Alexei On 13/07/2022 13:47, Piotr Szkudlarek wrote: > Dear community, > I am trying to calculate enthalpy and the Gibbs free energy for N- > anion. Since it only contains a single atom, I cannot do it by simply > performing?the frequencies calculations. Do you know any way of > solving this problem? > Yours faithfully, > Piotr Szkudlarek > > _______________________________________________ > ADFlist mailing list > ADFlist at scm.com > https://lists.scm.com/mailman/listinfo/adflist From vanlenthe at scm.com Thu Jul 14 13:53:58 2022 From: vanlenthe at scm.com (Erik van Lenthe) Date: Thu, 14 Jul 2022 13:53:58 +0200 Subject: [ADF-LIST] Problem with calculating the enthalpy of a single - atom anion (N-) In-Reply-To: <8cf6f9b7-e53b-37ee-7c54-6c73e077e00e@scm.com> References: <8cf6f9b7-e53b-37ee-7c54-6c73e077e00e@scm.com> Message-ID: Dear Piotr, Also for an atom you can include in the input for AMS: Task SinglePoint Properties ??? NormalModes Yes End In which case AMS will calculate enthalpy and Gibbs free energy, in which the rotational and vibrational entropy contributions are set to zero. Note that in the calculation AMS does not consider a possible degeneracy of the ground state, which will probably play a role here. Best regards, Erik SCM > Dear Piotr, > > For a single atom, you can just ignore the rotational and vibrational > entropy contributions because there are no associated states. > > Kind regards, > > Alexei > > On 13/07/2022 13:47, Piotr Szkudlarek wrote: >> Dear community, >> I am trying to calculate enthalpy and the Gibbs free energy for N- >> anion. Since it only contains a single atom, I cannot do it by simply >> performing?the frequencies calculations. Do you know any way of >> solving this problem? >> Yours faithfully, >> Piotr Szkudlarek >> >> _______________________________________________ >> ADFlist mailing list >> ADFlist at scm.com >> https://lists.scm.com/mailman/listinfo/adflist > _______________________________________________ > ADFlist mailing list > ADFlist at scm.com > https://lists.scm.com/mailman/listinfo/adflist From m10906141 at mail.ntust.edu.tw Fri Jul 15 11:24:44 2022 From: m10906141 at mail.ntust.edu.tw (m10906141) Date: Fri, 15 Jul 2022 17:24:44 +0800 (CST) Subject: [ADF-LIST] Electron Density Difference (EDD) Analysis Message-ID: <1657877084.6931.m10906141@mail.ntust.edu.tw> Hello, good day My goal is to calculate the electron density difference (EDD) in ADF/Band model, but I can't figure out how to do it. In VASP, we can run CHGCAR through VESTA software, but in ADF/Band I cannot figure out how to do it. Please let me know, your help is much appreciated. Thank you! James From vanlenthe at scm.com Fri Jul 15 15:08:14 2022 From: vanlenthe at scm.com (Erik van Lenthe) Date: Fri, 15 Jul 2022 15:08:14 +0200 Subject: [ADF-LIST] Electron Density Difference (EDD) Analysis In-Reply-To: <1657877084.6931.m10906141@mail.ntust.edu.tw> References: <1657877084.6931.m10906141@mail.ntust.edu.tw> Message-ID: <4db6ab1c-ec5b-e3bd-015e-d28d26963eda@scm.com> Dear James, If you mean with the electron density difference (EDD) the difference between the molecular electronic density and the sum of neutral (non-interacting) spherical spin-restricted atomic densities, then the easiest is the use of the AMS-GUI AMSview: In case of BAND, for example, select 'Add -> Isosurface: With Phase'? and next visualize the so called 'Density -> Deformation Density'. In case of ADF select 'Fields -> Calculate' and select the fields 'Density -> Density SCF' and 'Density -> Density Sum Frag' and use as operator the minus sign, which will create a field called C-1. Next select 'Add -> Isosurface: With Phase'? and next visualize the newly created field with 'Other -> C-1'. See also https://www.scm.com/doc/Tutorials/Analysis/VisualizationOfDensitiesEtc.html in particular step 2 and 3. Best regards, Erik SCM > Hello, good day > > My goal is to calculate the electron density difference (EDD) in ADF/Band model, but I can't figure out how to do it. > In VASP, we can run CHGCAR through VESTA software, but in ADF/Band I cannot figure out how to do it. > > Please let me know, your help is much appreciated. > Thank you! > James > _______________________________________________ > ADFlist mailing list > ADFlist at scm.com > https://lists.scm.com/mailman/listinfo/adflist