Method classes#
- class AaronTools.theory.Method(name, is_semiempirical=False, is_oniom=False, oniom_layer=None, is_mm=False)#
functional object used to ensure the proper keyword is used
e.g. using Functional(‘PBE0’) will use PBE1PBE in a gaussian input file
- __init__(name, is_semiempirical=False, is_oniom=False, oniom_layer=None, is_mm=False)#
- Parameters:
name (str) – functional name
is_semiempirical (bool) – basis set is not required
is_oniom (bool) – oniom_layer must be in kwargs, is_mm must be in kwargs
oniom_layer (str) – oniom layer method describes, must be “H”, “M”, or “L”
is_mm (bool) – basis set is not required
- static sanity_check_method(name, program)#
check to see if method is available in the specified program
- Parameters:
name (str) – name of method
program (str) – program name (gaussian, orca, psi4, or qchem)
- get_gaussian()#
maps proper functional name to one Gaussian accepts
- get_orca()#
maps proper functional name to one ORCA accepts
- get_psi4()#
maps proper functional name to one Psi4 accepts
- get_sqm()#
get method name that is appropriate for sqm
- get_qchem()#
maps proper functional name to one Psi4 accepts
- class AaronTools.theory.SAPTMethod(*args, **kwargs)#
method used to differentiate between regular methods and sapt methods because the molecule will need to be split into monomers
if using a sapt method, the geometry given to Theory or Geometry.write should have a ‘components’ attribute with each monomer being a component
the charge and multiplicity given to Theory should be a list, with the first item in each list being the overall charge/multiplicity and the subsequent items being the charge/multiplicity of the monomers (components)
- __init__(*args, **kwargs)#
- Parameters:
name (str) – functional name
is_semiempirical (bool) – basis set is not required
is_oniom (bool) – oniom_layer must be in kwargs, is_mm must be in kwargs
oniom_layer (str) – oniom layer method describes, must be “H”, “M”, or “L”
is_mm (bool) – basis set is not required