get_potential_energy () -31.492847800329216 Supported Calculators ¶ĪCE-Molecule amber DeePMD-kit DMol³ Gaussian Grimme DFT-D3 gulp Mopac qmmm tip3p ~deMon-NanoĪSE version 3.22.1 released (1 December 2021).ĪSE version 3.22.0 released (24 June 2021).ĪSE version 3.21.1 released (24 January 2021).ĪSE version 3.21.0 released (18 January 2021). ![]() ![]() calc = NWChem ( xc = 'PBE' ) > opt = BFGS ( h2 ) > opt. # Example: structure optimization of hydrogen molecule > from ase import Atoms > from ase.optimize import BFGS > from import NWChem > from ase.io import write > h2 = Atoms ( 'H2'.
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