optimise

chemopt.zmat_optimisation.optimise(zmolecule, symbols=None, md_out=None, el_calc_input=None, molden_out=None, opt_f=None, **kwargs)

Optimize a molecule.

Parameters:

• zmolecule (chemcoord.Zmat) –
• symbols (sympy expressions) –

Returns:

A list of dictionaries. Each dictionary has three keys: ['energy', 'structure']. The energy is given in Hartree The energy gradient (‘grad_energy’) is given in internal coordinates. The units are Hartree / Angstrom for bonds and Hartree / radians for angles and dihedrals. The Zmat instance given by zmolecule contains the keys ['energy', 'grad_energy'] in .metadata.

Return type:

list