NWChem Wrapper

class esteem.wrappers.nwchem.NWChemWrapper

Sets up and runs the NWChem Calculator (via ASE) for DFT and TDDFT calculations

setup(nprocs=None, nwchem_cmd=None, nwchem_top=None)

Sets up the internal variables of the NWChemWrapper class, including run command

cleanup(seed)

Cleans up temporary files created by a NWChem run that are of no further use

singlepoint(model, label, calc_params={}, solvent=None, charge=0, spin=0, forces=False, dipole=True, continuation=False, readonly=False, calconly=False, cleanup=True)

Runs a singlepoint calculation with the NWChem ASE calculator

geom_opt(model_opt, label, calc_params={}, driver_tol='default', solvent=None, continuation=False, charge=0, readonly=False, calconly=False, cleanup=True)

Runs a Geometry Optimisation calculation with the NWChem ASE calculator

freq(model_opt, label, calc_params={}, solvent=None, charge=0, temp=300, writeonly=False, readonly=False, continuation=False, cleanup=True)

Runs a Vibrational Frequency calculation with the NWChem ASE calculator

run_md(model, steplabel, calc_params, qmd_steps, qmd_timestep, superstep, temp, solvent=None, charge=0, continuation=False, readonly=False, constraints=None, dynamics=None, cleanup=True)

Runs a Quantum Molecular Dynamics calculation with the NWChem ASE calculator

excitations(model, label, calc_params={}, nroots=1, solvent=None, charge=0, writeonly=False, readonly=False, continuation=False, cleanup=True, plot_homo=None, plot_lumo=None, plot_trans_den=None)

Calculates TDDFT excitations with the NWChem ASE calculator

read_excitations(calc)

Read Excitations from nwchem calculator.

read_freq(calc)

Read Vibrational Frequencies and Normal Modes from results of nwchem calculator.