Methods and Keywords in autosr

4.7.1 Methods in autosr

4.7.1.1 MP2, RI-MP2

%mem=4GB
%nprocshared=2
#p MP2/cc-pVTZ

mokit{noRI}

0 1
O     0.000000    0.000000    0.062007
H     0.000000   -0.783976   -0.492052
H     0.000000    0.783976   -0.492052

Different keywords in the Title Card Line can be applied:

(1) RI-MP2: mokit{}. (2) MP2 NO using unrelaxed density: mokit{noRI,NO}. (3) MP2 NO using relaxed density: mokit{noRI,NO,relaxed_dm}. (4) RI-MP2 NO using unrelaxed density: mokit{NO}. (5) RI-MP2 NO using relaxed density: mokit{NO,relaxed_dm}. (6) MP2 analytical gradients: mokit{noRI,force}. (7) RI-MP2 analytical gradients: mokit{force}.

4.7.1.2 CCD, CCSD, CCSD(T), CCSD(T)-F12

%mem=4GB
%nprocshared=2
#p CCSD(T)/cc-pVTZ

mokit{noRI}

0 1
O     0.000000    0.000000    0.062007
H     0.000000   -0.783976   -0.492052
H     0.000000    0.783976   -0.492052

Other cases like:

#p CCSD(T)/cc-pVTZ

mokit{noRI,CC_prog=Molpro,NO}
#p CCSD/cc-pVTZ

mokit{noRI,CC_prog=PySCF,force}

4.7.1.3 DLPNO methods

%mem=4GB
%nprocshared=2
#p DLPNO-CCSD(T1)/cc-pVTZ

mokit{}

0 1
O     0.000000    0.000000    0.062007
H     0.000000   -0.783976   -0.492052
H     0.000000    0.783976   -0.492052

Other cases like:

#p MP2/cc-pVTZ

mokit{DLPNO,NO,relaxed_dm}
#p MP2/cc-pVTZ

mokit{DLPNO,force}

4.7.1.4 EOM-CCSD, IP-EOM-CCSD, EA-EOM-CCSD

To be documented.

4.7.2 Keywords in autosr

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

readrhf, readuhf, Cart, DKH2, X2C, charge

Search them in Section 4.4 for their usage.

4.7.2.1 Sepcify programs for each step

HF_prog

Supported programs are Gaussian/PySCF/PSI4/ORCA.

MP2_prog

Supported programs are Molpro/Gaussian/PySCF/PSI4/ORCA/QChem/OpenMolcas.

CC_prog

Supported programs are Molpro/Gaussian/PySCF/PSI4/ORCA/QChem/OpenMolcas.

featuresupported programs
CCSD energyall
CCSD unrelaxed DMMolpro/PySCF/PSI4/ORCA/QChem
CCSD forceMolpro/PySCF/Gaussian/PSI4/QChem
CCSD relaxed DMMolpro/Gaussian/PSI4/QChem
CCSD(T) energyall
CCSD(T) unrelaxed DMMolpro
CCSD(T) force & relaxed DMMolpro/PSI4

ADC_prog

To be documented.

EOM_prog

Supported programs are Molpro/Gaussian/PSI4/ORCA/QChem.

4.7.2.2 Nstates

To be documented.

4.7.2.3 RI settings

NoRI

Request to turn off the RI acceleration technique.

RIJK_bas

Specify the RI-JK auxiliary basis set.

RIC_bas

Specify the RI-C auxiliary basis set.

4.7.2.4

F12

To be documented.

F12_cabs

To be documented.

4.7.2.5 DLPNO

To be documented.

4.7.2.6

NO

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 or Multiwfn. 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.

Relaxed_DM

Generate NOs using the relaxed density or unrelaxed density.

4.7.2.7 Force

This keyword requests the calculation of analytical nuclear gradients.

4.7.2.8 Miscellaneous

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}.