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#!/usr/bin/env python3
"""Example to perform a gradient calculation."""
from pyxtp import xtp
from ase import Atoms
import numpy as np
def run_gradient() -> np.ndarray:
"""Compute gradient."""
# define a molecule
atoms = Atoms('CO', positions=([0,0,0],[1.4,0,0]))
# define the calculator
calc = xtp(nthreads=2)
calc.select_force(energy='singlets', level=0, dynamic=False)
# this allows to change all options
# calc.options.dftpackage.functional = 'PBE'
calc.options.dftpackage.basisset = 'def2-svp'
calc.options.dftpackage.auxbasisset = 'aux-def2-svp'
# attach the calculator
atoms.calc = calc
# run for the molecule in its geometry
return atoms.get_forces()
if __name__ == "__main__":
run_gradient()
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