mmml pyscf-evaluate-mp2¶
Batch MP2 evaluation.
Usage¶
mmml pyscf-evaluate-mp2 --help
Options¶
usage: mmml pyscf-evaluate-mp2 [-h] -i INPUT [-o OUTPUT] [--method {dft,mp2}]
[--basis BASIS] [--xc XC] [--spin SPIN]
[--charge CHARGE] [--no-energy] [--no-gradient]
[--no-dipole] [--esp] [--esp-cpu-fallback] [--EF]
[--efield EFIELD] [--efield-sigma EFIELD_SIGMA]
[--add-random-noise ADD_RANDOM_NOISE]
[--seed SEED]
[--no-efield-include-nuclear-energy]
Input & configuration:
-i, --input INPUT
Scientific model:
--method {dft,mp2}
--basis BASIS
--xc XC
--spin SPIN
--charge CHARGE
--no-energy
--EF
--efield EFIELD
--efield-sigma EFIELD_SIGMA
--no-efield-include-nuclear-energy
Execution:
--seed SEED
Output & artifacts:
-o, --output OUTPUT
Diagnostics & safety:
-h, --help show this help message and exit
Other options:
--no-gradient
--no-dipole
--esp
--esp-cpu-fallback
--add-random-noise ADD_RANDOM_NOISE