schrodinger.application.jaguar.xray.constants module

Constants used by xray.py

Copyright Schrodinger, LLC. All rights reserved.

class schrodinger.application.jaguar.xray.constants.DEFAULTS

Bases: StrEnum

BASIS_SET = '6-311G**'

METHOD = 'B3LYP'

class schrodinger.application.jaguar.xray.constants.KEYWORDS

Bases: StrEnum

INPUT_MOLECULES = 'infile'

BASIS = 'basis'

METHOD = 'method'

OPTIMIZE = 'optimize'

ELEMENTS = 'xray_elements'

CHARGE = 'charge'

MULTIP = 'multiplicity'