autofragment.multilevel.oniom

ONIOM-style layer specification and input generation.

This module provides ONIOM-specific functionality including parsing of ONIOM specification strings and generation of input for various quantum chemistry programs.

Example

>>> scheme = ONIOMScheme.from_string("ONIOM(B3LYP/6-31G*:AMBER)")
>>> scheme.to_gaussian_input()
'ONIOM(B3LYP/6-31G*:AMBER)'

Functions

create_oniom_scheme(high_method, high_basis, ...)	Convenience function to create a fully configured ONIOM scheme.
parse_method_basis(spec)	Parse a method/basis specification string.

Classes

MethodBasisPair(method[, basis, is_mm])	A method/basis set pair parsed from an ONIOM string.
ONIOMScheme(high_method, high_basis[, ...])	ONIOM-specific multi-level scheme.