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.
feature | supported programs |
---|---|
CCSD energy | all |
CCSD unrelaxed DM | Molpro/PySCF/PSI4/ORCA/QChem |
CCSD force | Molpro/PySCF/Gaussian/PSI4/QChem |
CCSD relaxed DM | Molpro/Gaussian/PSI4/QChem |
CCSD(T) energy | all |
CCSD(T) unrelaxed DM | Molpro |
CCSD(T) force & relaxed DM | Molpro/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}
.