schrodinger.application.jaguar.constants module

Constants used in unit conversion. Numerical values sourced from mmshare/python/modules/schrodinger/utils/units.py

class schrodinger.application.jaguar.constants.FatalErrors(value)[source]

Bases: enum.IntEnum

These are error codes reported by Jaguar as “ERROR X: msg” in the .out file

BAD_INTERNALS = 1475
SCF_MAX_ITERS = 2256
GEO_MAX_ITERS = 7019
IRC_IS_NOT_TS = 7020
OPT_STUCK = 7021
ZERO_NORM_TANGENT = 7043