chemtools.calculators.dalton module

class Dalton(name='Dalton', **kwargs)[source]

Bases: chemtools.calculators.calculator.Calculator

Wrapper for running Dalton program

parse(fname, objective, regularexp=None)[source]

Parse a value from the output file fname based on the objective.

If the value of the objective is regexp then the regularexp will be used to parse the file.


Run a single job

fname : dict
A dictionary with keys mol and dal and their respective file name strings as values
out : str
Name of the dalton output file

Spawn two single jobs as paralell processes

write_input(fname, template, basis, mol, core)[source]

Write dalton input files: fname.dal and system.mol

fname : str
Name of the input file .dal
template : dict
Dictionary with templates for the dal and mol with those strings as keys and actual templates as values
basis : dict
An instance of BasisSet class or a dictionary of BasisSet objects with element symbols as keys
mol : chemtools.molecule.Molecule
Molecule object with the system geometry
core : str
Core definition