Examples
********


Introduction
============

The AMS package contains a series of sample runs. They consist of UNIX
scripts (to run the calculations) and the resulting output files.

The examples serve the following purposes:

* To demonstrate how to do calculations. The number of options
  available in AMS is substantial and the sample runs do not cover all
  of them. They should be sufficient, however, to get a feeling for
  how to explore the possibilities.

* To work out special applications that do not fit well in the User's
  Guide.

**Note:** Most of the provided samples have been devised to be short
and simple, at the expense of physical or chemical relevance and
precision or general quality of results. They serve primarily to
illustrate the use of input, necessary files, and type of results. The
descriptions have been kept brief. Extensive information about using
keywords in input and their implications is given in the User's
Manual.

Where references are made to the operating system (OS) and to the file
system on your computer, the terminology of a UNIX-type OS is used.

All sample files are stored in subdirectories under
"$AMSHOME/examples/", where "$AMSHOME" is the main directory of the
AMS package. There are many subdirectories in "$AMSHOME/examples/":
the examples presented in this section are located in
"$AMSHOME/examples/adf/". Each sample run has its own directory. For
instance, "$AMSHOME/examples/adf/HCN/" contains an ADF calculation on
the HCN molecule.

Each sample subdirectory contains:

* A file "TestName.run": the UNIX script to execute the
  calculation(s). A sample may involve several calculations, for
  instance a molecular AMS calculation (using ADF engine) followed by
  NMR calculation (using the NMR program) to compute chemical shifts.

* A file "TestName_orig.out" or "TestName_orig.out.gz": the resulting
  output(s) against which you can compare the outcome of your own
  calculation. Note: the files may be compressed using gzip.

* Zero or more files with a ".ams" extension. These files, if present,
  are intended for AMSinput and demonstrate the same functionality as
  the two files above. However, there are also differences between the
  .ams and the "TestName.run" files so the results obtained with the
  .ams files **cannot be compared directly** with "TestName_orig.out".
  Also, the "TestName.run" file usually contains more than one
  calculation, for which more than one ".ams" file is required.
  Therefore, some directories contain more than one ".ams" file.

Technical notes:

* Running the examples on Windows: You can run an example calculation
  by double-clicking on the appropriate .run file. After the
  calculation has finished, you can compare the TestName.out file with
  the reference TestName_orig.out file. See remarks about comparing
  output files below.

* The UNIX scripts make use of the *rm* (remove) command. Some UNIX
  users may have aliased the *rm* command. They should adapt these
  commands accordingly in the sample scripts so as to make sure that
  the scripts will remove the files. New users may get stuck initially
  because of files that are lingering around after an earlier attempt
  to run one of the examples. In a subsequent run, when the program
  tries to open a similar (temporary or result) file again, an error
  may occur if such a file already exists. Always make sure that no
  files are left in the run-directory except those that are required
  specifically.

* It is a good idea to run each example in a separate directory that
  contains no other important files.

* The run-scripts use the environment variables "AMSBIN" and
  "AMSRESOURCES". They refer, respectively, for the directory that
  contains the program executables and the main directory of the basis
  set files. To use the scripts as they are you must have defined the
  variables "AMSBIN" and "AMSRESOURCES" in your environment. If a
  parallel version has been installed, it is preferable to have also
  the environment variable "NSCM". This defines the default number of
  parallel processes that the program will try to use. Consult the
  Installation Manual for details.

* As you will note, the sample run scripts refer to the programs by
  names like 'ams', 'nmr', and so on. When you inspect your "$AMSBIN"
  directory, however, you may find that the program executables have
  names 'ams.exe', 'nmr.exe'. There are also files in "$AMSBIN" with
  names 'ams', 'nmr', but these are in fact scripts to execute the
  binaries. We strongly recommend that you use these scripts in your
  calculations, in particular when running parallel jobs: the scripts
  take care of some aspects that you have to do otherwise yourself in
  each calculation.

* You need a license file to run any calculations successfully. If you
  have trouble with your license file, consult the Installation
  Manual. If that doesn't help, contact us at license@scm.com

When you compare your own results with the sample outputs, you should
check in particular (as far as applicable):

* Occupation numbers and energies of the one-electron orbitals;

* The optimized geometry;

* Vibrational frequencies;

* The bonding energy and the various terms in which it has been
  decomposed;

* The dipole moment;

* The logfile. At the end of a calculation, the logfile is
  automatically appended (by the program itself) to the standard
  output.

General remarks about comparisons:

* For technical reasons, the discussion of which is beyond the scope
  of this document, differences between results obtained on different
  machines (or with different numbers of parallel processes) may be
  much larger than you would expect. They may significantly exceed the
  machine precision. What you should check is that they fall well (by
  at least an order of magnitude) within the *numerical integration*
  precision used in the calculation.

* For similar reasons the orientation of the molecule used by the
  program may be different on different machines, even when the same
  input is supplied. In such cases the different orientations should
  be related and only differ in some trivial way, such as by a simple
  rotation of all coordinates by 90 degrees around the z-axis. When in
  doubt, contact an SCM representative.


Model Hamiltonians
==================


Special exchange-correlation functionals
----------------------------------------

* Example: r2SCAN-3c

* Example: Asymptotically correct XC potentials: CO

* Example: Meta-GGA energy functionals: OH

* Example: Hartree-Fock: HI

* Example: B3LYP: H2PO

* Example: Long-range corrected GGA functional LCY-BP: H2O

* Example: Range-separated functional CAMY-B3LYP: H2O

* Example: Single point MP2

* Example: Water Dimer SOS-AO-PARI-MP2

* Example: Single point B2GPPLYP

* Example: Water-MeOH - DODSCAN

* Example: unrestricted MP2: Li

* Example: RPA@PBE calculation: H2O

* Example: RPASOX@PBE0 calculation: H2O

* Example: Grimme Molecular Mechanics dispersion-corrected functionals
  (DFT-D3-BJ)

* Example: Density-Dependent Dispersion Correction (dDsC): CH4-dimer

* Example: DFT-ulg Dispersion Correction: Benzene dimer T-shaped


Relativistic effects: ZORA, X2C, spin-orbit coupling
----------------------------------------------------

* Example: ZORA Relativistic Effects: Au2

* Example: Spin-Orbit coupling: Bi and Bi2

* Example: Spin-Orbit unrestricted non-collinear: Tl

* Example: Excitation energies including spin-orbit coupling: AuH

* Example: ZORA, X2C and RA-X2C: HgI2 = Hg + I2

* Example: spin-orbit coupled MP2: atomization energy I2

* Example: Spin-Orbit spin-polarized start-up: Cr3


Solvents, other environments
----------------------------

* Example: COSMO: HCl

* Example: solvation model SM12: Acetamide

* Example: geometry optimization with SM12 using RESP charges

* Example: Electric Field: PtCO

* Example: Electric Field, Point Charge: N2

* Example: 3D-RISM: Glycine

* Example: 3D-RISM: Entropy


FDE: Frozen Density Embedding
-----------------------------

* Example: FDE: H2O in water

* Example: FDE freeze-and-thaw: HeCO2

* Example: FDE energy: NH3-H2O

* Example: FDE energy: unrestricted fragments: Ne-H2O

* Example: FDE geometry optimization: H2O-Li(+)

* Example: FDE NMR shielding: Acetonitrile in water

* Example: FDE NMR spin-spin coupling: NH3-H2O

* Example: Subsystem TDDFT, coupled FDE excitation energies

* Example: FDE and COSMO: H2O-NH3

* Example: FDE and COSMO: H2O-NH3


QM/MM calculations
------------------


Quild: Quantum-regions Interconnected by Local Descriptions
-----------------------------------------------------------

* Quild manual: Quild examples


DIM/QM: Discrete Interaction Model/Quantum Mechanics
----------------------------------------------------

* Example: DRF: H2O and H2O

* Example: DRF: hyperpolarizability H2O in water

* Example: DRF: scripting tool

* Example: DRF2: Polarizability N2 on Ag68 + H2O

* Example: CPIM: excitation energies N2 on silver cluster Ag68

* Example: CPIM: polarizability N2 on silver cluster Ag68

* Example: PIM: H2O on Ag2689

* Example: PIM: Polarizability with local fields

* Example: PIM: optimization N2 on silver cluster Ag68

* Example: PIM: polarizability N2 on silver cluster Ag68

* Example: PIM: Raman scattering N2 on silver cluster Ag68

* Example: PIM: SEROA calculation N2 on silver cluster Ag68

* Example: PIM: Multipole Method N2 on silver cluster Ag1415


QM/FQ(Fμ): Quantum Mechanics / Fluctuating Charges (and Fluctuating Dipoles)
----------------------------------------------------------------------------

* Example: QM/FQ(Fμ): 2-Methyloxirane (QM) in Water

* Example: QM/FQ(Fμ): geometry optimization

* Example: QM/FQ(Fμ): polarizability 2-Methyloxirane (AORESPONSE)

* Example: QM/FQ(Fμ): polarizability 2-Methyloxirane (RESPONSE)

* Example: QM/FQ(Fμ): excitations 2-Methyloxirane

* Example: QM/FDE/FQ: excitations of acrolein in water

* Example: QM/wFQ(Fμ): 2-Methyloxirane (QM) with Sodium nanoparticle

* Example: QM/wFQ(Fμ): 2-Methyloxirane (QM) on a carbon sheet

* Example: QM/wFQ(Fμ): 2-Methyloxirane (QM) with Silver nanoparticle

* Example: QM/wFQ(Fμ): 2-Methyloxirane (QM) with Gold nanoparticle


Structure and Reactivity
========================


Geometry Optimizations
----------------------

* Example: Geometry Optimization: H2O

* Example: Restraint Geometry Optimization: H2O

* Example: Constraint Geometry Optimization: H2O

* Example: Initial Hessian

* Example: Geometry optimization with an external electric field or
  point charges: LiF


Transition States, Linear Transits, Intrinsic Reaction Coordinates
------------------------------------------------------------------

* Example: LT, Frequencies, TS, and IRC: HCN

* Example: TS search using partial Hessian: C2H6 internal rotation

* Example: Relativistic ZORA TS search: CH4 + HgCl2 <==> CH3HgCl + HCl

* Example: TS reaction coordinate: F- + CH3Cl

* Example: (non-)Linear Transit: H2O


Total energy, Multiplet States, S2, Localized hole, CEBE
--------------------------------------------------------

* Example: Total Energy calculation: H2O

* Example: Multiplet States: [Cr(NH3)6]3+

* Example: Calculation of S2: CuH+

* Example: Localized Hole: N2+

* Example: Broken spin-symmetry: Fe4S4

* Example: Core-electron binding energies (CEBE): NNO

* Example: CEBE 1s Iodine in HI

* Example: Constrained DFT: H2O+ ... H2O

* Example: ROKS: O2

* Example: ROKS: SF


Spectroscopic Properties
========================


IR Frequencies, (resonance) Raman, VROA, VCD
--------------------------------------------

* Example: Numerical Frequencies: NH3

* Example: Numerical Frequencies, spin-orbit coupled ZORA: UF6

* Example: Numerical Frequencies, accurate Hartree-Fock: H2O

* Example: Analytic Frequencies: CN

* Example: Analytic Frequencies: CH4

* Example: Analytic Frequencies: HI

* Example: Mobile Block Hessian (MBH): Ethanol

* Example: Mobile Block Hessian: CH4

* Example: Raman: NH3

* Example: Raman: HI

* Example: Resonance Raman, excited state finite lifetime: HF

* Example: Vibrational Raman optical activity (VROA): H2O2

* Example: Resonance VROA: H2O2

* Example: Raman and VROA for approximate modes

* Example: Vibrational Circular Dichroism (VCD): NHDT

* Example: unrestricted VCD: CHFClBr


Excitation energies: UV/Vis spectra, X-ray absorption, CD, MCD
--------------------------------------------------------------

* Example: Excitation energies and polarizability: Au2

* Example: Excitation energies open shell molecule: CN

* Example: Spin-flip excitation energies: SiH2

* Example: TDHF excitation energies: N2

* Example: excitation energies CAM-B3LYP: Pyridine

* Example: CAMY-B3LYP excitation energies: H2O

* Example: Full XC kernel in excitation energy calculation: H2O+

* Example: Use of xcfun in excitation energy calculations: H2O

* Example: Core excitation energies: TiCl4

* Example: X-Ray Absorption and Emission Quadrupole Oscillator
  strengths at the Cl K-edge: TiCl4

* Example: (Core) Excitation energies including spin-orbit coupling:
  Ne

* Example: Excitation energies perturbative spin-orbit coupling: AgI

* Example: ROKS-TDA-SOC: Cd+

* Example: ROKS_TDA_SOC: NpF6

* Example: Excitation energies including spin-orbit coupling for open
  shell: PbF

* Example: Circular Dichroism (CD) spectrum: DMO

* Example: CD spectrum with spin-orbit coupling: C2H3I

* Example: CD spectrum, hybrid functional: Twisted ethene

* Example: MCD: H2O

* Example: MCD including zero-field splitting: H2O

* Example: CV(n)-DFT excitation energies: Formamide

* Example: HDA excitation energies: NH3

* Example: HDA spin-orbit coupled excitation energies: H2O

* Example: TD-DFT+TB excitation energies: beta-Carotene

* Example: TDDFT-aas: Singlet excited state geometry optimization

* Example: sTDA excitation energies: Adenine

* Example: sTDDFT excitation energies: Adenine

* Example: sTDA excitation energies RS functional: Bimane

* Example: sTDA excitation energies wB97: TCNE-Benzene


Excited state (geometry) optimizations
--------------------------------------

* Example: Excited state geometry optimization: N2

* Example: Excited state geometry optimization with a constraint: CH2O

* Example: Spin-flip excited state geometry optimization: CH2

* Example: Numerical Frequencies of an excited state: PH2

* Example: TD-DFT+TB: Singlet excited state geometry optimization

* Example: TD-DFT+TB: Triplet excited state geometry optimization

* Example: TD-DFT+TB: Open shell excited state geometry optimization


Vibrationally resolved (electronic) spectra
-------------------------------------------

* Example: Franck-Condon Factors: NO2

* Example: Vibronic-Structure Tracking: Naphthalene

* Example: Vibronic Density of States


(Hyper-)Polarizabilities, dispersion coefficients, ORD, magnetizabilities, Verdet constants
-------------------------------------------------------------------------------------------

* Example: Polarizabilities including spin-orbit coupling: AgI

* Example: damped first hyperpolarizability: LiH

* Example: damped second hyperpolarizability: LiH

* Example: Verdet constants: H2O

* Example: Dispersion Coefficients: HF

* Example: Optical Rotation Dispersion (ORD): DMO

* Example: ORD, lifetime effects (key AORESPONSE): DMO

* Example: Polarizability: first order perturbed density

* Example: Hyperpolarizabilities of He and H2

* Example: Damped Verdet constants: Propene

* Example: Static magnetizability: H2O

* Example: Dynamic magnetizability: H2O

* Example: Time-dependent current-density-functional theory: C2H4:

* Example: Damped complex polarizabilities with POLTDDFT: Au10

* Example: POLTDDFT with hybrid functional: NH3

* Example: POLTDDFT with range-separated functional: C2F4-C2H2


Ligand Field DFT (LFDFT)
------------------------

* Example: Ligand Field DFT: Co 2+

* Example: Ligand Field DFT: f-d transitions in Pr 3+

* Example: LFDFT: g-tensor of Co(acacen)

* Example: LFDFT: g-tensor of Cu(H2O)6

* Example: LFDFT: XMCD 3d-4f transitions in Er 3+


NMR chemical shifts and spin-spin coupling constants
----------------------------------------------------

* Example: NMR Chemical Shifts: HBr

* Example: NMR Chemical Shifts: HgMeBr

* Example: NMR Chemical Shifts, SAOP potential: CH4

* Example: NMR Nucleus-independent chemical shifts (NICS): PF3

* Example: NMR with B3LYP: PF3

* Example: Partial ZORA analysis: NMR chemical shift

* Example: open shell NMR (pNMR) shielding: O2

* Example: NMR Spin-spin coupling constants: C2H2

* Example: NMR Spin-spin coupling constants, hybrid PBE0: HF

* Example: NMR Spin-spin coupling constants, finite nucleus: PbH4


ESR/EPR g-tensor, A-tensor, Q-tensor, ZFS
-----------------------------------------

* Example: ESR g-tensor, A-tensor, Q-tensor, D-tensor: HfV

* Example: ESR g-tensor, A-tensor, self consistent spin-orbit
  coupling: VO

* Example: ESR g-tensor, A-tensor, perturbative spin-orbit coupling:
  HgF

* Example: ESR spin-restricted and spin-unrestricted: TiF3

* Example: ESR, X2C and RA-X2C: PdH

* Example: Zero-field splitting (ZFS), ESR D-tensor: NH

* Example: ZFS D tensor, including direct electron spin-spin part:
  Phenylnitrene


EFG, Mössbauer
--------------

* Example: Mössbauer spectroscopy: Ferrocene

* Example: Mössbauer with X2C: Hg compounds


GW
--

* Example: G_0W_0@PBE calculation: H2O

* Example: G_0W_0@PBE0 calculation: O3

* Example: G_0W_0@PBE0 calculation: Phenol

* Example: evGW@M06-2X calculation: H2O

* Example: qsGW calculation: N2

* Example: qsGW with frozen core: Br2

* Example: G3W2 calculation: H2O

* Example: GW with DRF: CH2O in Water


Transport properties
====================


Charge and exciton transfer integrals
-------------------------------------

* Example: Charge transfer integrals: AT base pair

* Example: Charge transfer integrals with FDE: water dimer

* Example: Charge transfer integrals with FOCDFT

* Example: Charge Recombination Calculation of Toluene and TCNE

* Example: XCDFT: Charge Separation of an ethylene dimer

* Example: Exciton transfer integrals with FOCDFT


Non-self-consistent Green's function calculation
------------------------------------------------

* Example: DOS and transmission: Aluminium

* Example: Gold electrodes

* Example: Benzenedithiol junction: Wide-Band-Limit

* Example: Benzenedithiol junction


Analysis
========


Fragment orbitals, bond energy decomposition
--------------------------------------------

* Example: Compound Fragments: Ni(CO)4

* Example: Fragments: PtCl4H2 2-

* Example: Spin-unrestricted Fragments: H2

* Example: Bond Energy analysis open-shell fragments: PCCP

* Example: Analysis of NaCl using ionic fragments: Na+ and Cl-

* Example: Electron Pair bonding in NaCl: open shell fragments

* Example: Bond Energy analysis meta-GGA, (meta-)hybrids: Zn2, Cr2,
  CrH

* Example: unrestricted EDA: Cu(C2H4)2

* Example: unrestricted fragments: CH3I

* Example: Spin-Orbit SFO analysis: TlH

* Example: Activation Strain Model Analysis using PyFrag


Localized orbitals, bond orders, charge analysis
------------------------------------------------

* Example: (Perturbed) localized molecular orbitals in twisted Ethene

* Example: Rose localization and TD-DFT: C2F4-C2H4

* Example: Charge model 5 (CM5)

* Example: Bond Orders


ETS-NOCV
--------

* Example: NOCV: ethylene -- Ni-diimina

* Example: NOCV: H+ -- CO

* Example: NOCV: CH2 -- Cr(CO)5

* Example: NOCV: CH3 -- CH3


QTAIM
-----

* Example: QTAIM Analysis

* Example: QTAIM Reactivity

* Example: IQA/QTAIM analysis

* Example: QTAIM Aromaticity indices


DOS: Density of states
----------------------

* Example: Density of States: Cu4CO


Third party analysis software
-----------------------------

* Example: adf2aim: convert an ADF adf.rkf to WFN format (for Bader
  analysis)

* Example: NBO analysis: adfnbo, gennbo

* Example: NBO analysis: EFG

* Example: NBO analysis: NMR chemical shift

* Example: NBO analysis: NMR spin-spin coupling

* Example: Multiple excited state gradients: H2O

* Example: Calculation of overlap of primitive basis functions


Accuracy and Efficiency
=======================


BSSE, SCF convergence, Frequencies
----------------------------------

* Example: Basis Set Superposition Error (BSSE): Cr(CO)5 +CO

* Example: Troubleshooting SCF convergence: Ti2O4

* Example: Rescan frequencies: NH3


Speed
-----

* Example: Multiresolution


Restarts
========

* Example: Restart analytical Hessian calculation


Scripting
=========


Prepare an AMS job and generate a report
----------------------------------------

* Example: Single point for multiple xyz files: Bakerset

* Example: Basis set and integration accuracy convergence test:
  Methane

* Example: amsprep: Replace atom with ligand


List of Examples
================

* 3DRISM-Entropy

* 3DRISM-Glycine

* Acetamide_SM12

* Adenine_sTDA

* Adenine_sTDDFT

* AgI_SO_Pol

* AgI_asoexcit

* AIM_HF

* AlCl3_efgnbo

* ALPHA_DENSITY

* Aromaticity

* AT_transferintegrals

* Au2_Resp

* Au2_ZORA

* Au10_POLTDDFT

* AuH_analyse_exciso

* Bader

* Bader_Reactivity

* BakersetSP

* Benzene_dimer_tshaped

* Bimane_wB97X

* BondOrder

* BSSE_CrCO6

* C2H3I_SOCD

* C2H4_TDCDFT

* CalcOverlapOnly

* CAMY-B3LYP_H2O

* CAMY-B3LYP_TDDFT_H2O

* Cdplus_ROKS_TDA_SOC

* CEBE_HI

* CEBE_NNO

* CH3_CH3_etsnocv

* CH4_SAOP

* CH4_SecDeriv

* CH4_nmrnbo

* ChargeSeparation_Toluene_TCNE

* CM5_chargemodel

* CN_SecDeriv

* CN_unr_exci

* Co_LFDFT

* Co_LFDFT_gtensor

* CO_model

* ConvergenceTestCH4

* CPL_C2H2

* CPL_CH3OH_NBO

* CPL_HF_hybrid

* Cr3_noncollinear

* Cu_LFDFT_gtensor

* CuH+_S-squared

* DampedVerdet

* DFTB_modes_ADF_Raman_VROA

* Diimina_NOCV

* DIMQM_CPIM_Excitations

* DIMQM_DRF2

* DIMQM_DRF_BE

* DIMQM_DRF_Hyperpol

* DIMQM_DRF_plams

* DIMQM_Gradients

* DIMQM_JACOBI

* DIMQM_LOCAL

* DIMQM_PIM_CMM

* DIMQM_PIM_Pol

* DIMQM_Raman

* DIMQM_READLCLFLD

* DIMQM_SEROA

* Disper_HF

* DMO_CD

* DMO_ORD

* DMO_ORD_aoresponse

* DOS_Cu4CO

* DOS_FCF

* EDA_meta_gga_hybrid

* EDA_Unr_C2H4_Cu_C2H4

* EDA_Unr_CH3I

* Efield.PntQ_N2

* EGO_CH2O_trip_constr

* EGO_CH2_sf

* EGO_H2O_multi

* EGO_N2

* EGO_N2_EIGENF

* EGO_PH2

* EGO_TD-DFTB

* EGO_TD-DFTB_triplet

* EGO_TD-DFTB_unrestricted

* ElectronTransfer_FDE_H2O

* Energy_H2O

* Er_LFDFT_MCD

* ESR_HfV

* ESR_HgF_2der

* ESR_TiF3

* Ethanol_SM12_resp

* Ethylene_FOCDFT

* evGW_H2O

* ExcitonTransfer_FOCDFT

* FDE_CPL_NH3-H2O

* FDE_Energy_H2O-Ne_unrestricted

* FDE_Energy_NH3-H2O

* FDE_H2O_128

* FDE_HeCO2_freezeandthaw

* FDE_NMR_relax

* Fe4S4_BrokenSymm

* Field_PtCO

* Formamide_CVnDFT

* FQQM_aoresponse

* FQQM_GO

* FQQM_response

* FQQM_scf

* FQQM_td

* FQQM_FQFMU_aoresponse

* FQQM_FQFMU_response

* FQQM_FQFMU_scf

* FQQM_FQFMU_td

* FQQM_FDE

* wFQ_na_aoresponse

* wFQ_carbon_aoresponse

* wFQFmu_ag_aoresponse

* wFQFmu_RQRmu_au_response

* Frags_NiCO4

* Frags_PtCl4H2

* FranckCondon_NO2

* Freq_NH3

* Freq_NH3_RAMAN

* Freq_NH3_Scan

* Freq_UF6

* Furan-TDDFT-aas

* G3W2_H2O

* GO_FDE_H2O-Li

* GO_H2O

* GO_LiF_Efield

* GO_constraints

* GO_restraint

* green_Al

* green_Au

* green_BDT

* green_WBL

* GW_CH2O_Embed

* GW_H2O

* GW_O3

* GW_Phenol

* H2O_ADFNBO

* H2O_HF_freq

* H2O_MCD

* H2O_MCD_ZFS

* H2O_SO_HDA

* H2O_TD_magnet

* H2O_Verdet

* H2O_magnet

* H2PO_B3LYP

* HBr

* HCN

* HessianRestart

* HF_ResonanceRaman

* HgI2

* Hg_Mossbauer_X2C

* HgMeBr_pnr

* HgMeBr_psc

* HgMeBr_zso

* HI_EFG

* HI_PZora_NMR

* HI_Raman

* HI_SecDer_ZORA

* Hplus_CO_etsnocv

* Hyperpol

* I2_SO_MP2

* InitHess

* IQA

* LCY-BP_H2O

* LiH_DampedBeta

* LiH_DampedGamma

* LoCOSMO_H2O-NH3

* LoCOSMO_H2O-NH3_TDDFT

* LocMO_Resp

* LoopAtomsLigands

* MBH_CH4

* MBH_Ethanol

* methane_dimer_dispersion

* MM_Dispersion

* ModStPot_N2+

* Mossbauer

* MP2_Li

* Multiresolution_H2O

* N2_TDHF

* NaCl_ionicbonding

* NaCl_pairbonding

* Naphthalene_VST

* Ne_CoreExci

* Ne_exciso

* NH_ZFS

* NH3_HDA

* NH3_POLTDDFT

* NMR_B3LYP

* NMR_NICS

* NOCV_CrCO5-CH2

* NpF6_ROKS_TDA_SOC

* O2_ROKS

* O2_pNMR

* OH_MetaGGA

* PCCP_Unr_BondEnergy

* PbF_excisou

* PbH4_finitenuc

* pdb2adf

* PdH_ESR_X2C

* Phenylnitrene_ZFS

* POLTDDFT_CAMYB3LYP

* Pr_LFDFT

* PyFrag

* Pyridine_CAM-B3LYP

* QM/MM

* qsGW_Br2_frozenCore

* qsGW_N2

* Quild

* r2SCAN-3c

* Rose_TDDFT

* RPA_H2O

* RPA-SOSSX_H2O

* SCF_Ti2O4

* SD_CrNH3_6

* SF_ROKS

* SiH2_spinflip

* SO_ZORA_Bi2

* Solv_HCl

* SUBEXCI_dimer

* TCNE-Benzene_wB97

* TD-DFTB_betacarotene

* TiCl4_CoreExci

* TiCl4_XASXES

* TlH_SO_analysis

* Tl_noncollinear

* Transit_H2O

* TSRC_SN2

* TS_C2H6

* TS_CH4_HgCl2

* Twist_Ethene_TDDFT

* UnrFrag_H2

* VCD_CHFClBr_DZP

* VCD_COG_NHDT

* VO_collinear

* VROA

* VROA_RESO

* Water_MeOH_B2GPPLYP

* Water_MeOH_DODSCAN

* Water_MP2_AO

* WaterDimer

* WaterDimer_SOS-MP2_AO

* XCDFT_FDE_ET_ethylene

* XCFUN_FULLKERNEL_TDDFT_H2O

* XCFUN_TDDFT_H2O
