Molpro

class Molpro

This interface supports energy and gradient evaluations with the Molpro electronic structure package (v2020 or later)

A Molpro Theory object can be specified as follows:

my_frag = Fragment(...)

my_theory = Molpro(frag=my_frag,
                   method='hf',
                   basis='3-21g',
                   ...)

which would then be called as theory=my_theory in subsequent tasks (see Tasks).

General options

memory: (default: 256) Main memory request in megawords (where 1 megaword is 8 megabytes)

SCF options

scf_threshold: (default: 6) SCF convergence threshold 10E-scf_threshold.