4.8 List of autosr Keywords

There are quite a few keywords that do the same or similar thing here as in automr, as follows

readrhf, readuhf, Cart, DKH2, X2C, charge

Search them in Section 4.4 for their usage. Note that the keyword ist cannot be used here.

4.8.1 HF_prog

The quantum chemistry program for RHF/UHF calculations. Supported programs are Gaussian/PySCF/PSI4/ORCA.

4.8.2 MP2_prog

The quantum chemistry program for MP2 calculations. Supported programs are Molpro/Gaussian/PySCF/PSI4/ORCA/QChem/OpenMolcas.

4.8.3 CC_prog

The quantum chemistry program for CC calculations. Supported programs are Molpro/Gaussian/PySCF/PSI4/ORCA/QChem/OpenMolcas.

4.8.4 ADC_prog

The quantum chemistry program for ADC(2)/ADC(3) calculations.

4.8.5 EOM_prog

The quantum chemistry program for EOM-CCSD, IP-EOM-CCSD, EA-EOM-CCSD calculations. Supported programs are Molpro/Gaussian/PSI4/ORCA/QChem.

4.8.6 Nstates

The number of excited states. Nstates=1 means the ground state plus the first excited state.

4.8.7 RI settings

4.8.7.1 NoRI

Request to turn off the RI acceleration technique.

4.8.10 DLPNO

Request to turn on the DLPNO local correlation approximation in MP2/CCSD/CCSD(T) calculations.

This keyword requests the generation of Natural Orbitals(NOs) in a post-HF calculation. The NOs will be stored in a file like xxx_NO.fch, which can be visualzied using GaussView/Multiwfn/Qbics-Molstar. By default NOs will not be generated. If you want NOs, do not write mokit{NO=True} but simply write mokit{NO}. See the next keyword for using relaxed or unrelaxed density to generate NOs.

4.8.12 RelaxedDM

Generate NOs using the relaxed density. If this keyword is not specified, unrelaxed density will be calculated and used.

4.8.13 Force

This keyword requests the calculation of analytical nuclear gradients.

4.8.14 FC

Control the number of frozen core orbitals in a post-HF calculation. By default, the number of frozen core orbitals is equal to settings in ORCA manual 9.11 Frozen Core Options. For example, if we perform a post-HF calculation for a water molecule, FC=1 will be automatically set and the user does not need to take care of this. If you want no frozen core, write mokit{FC=0}.

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