Determination of momentum expectation values for polyatomic molecules

Published: 1 January 1998| Version 1 | DOI: 10.17632/p9zw6b735c.1
JoséM. García de la Vega, Beatriz Miguel


Abstract The MOEXVA program implements the recent formulation for the evaluation of momentum expectation values of diatomic molecules (J.M. Garcia de la Vega et al., J. Math. Chem. 21 (1993) 211), adapting this formulation to the general problem of polyatomic molecules. The program uses as input the molecular orbital output of any Hartree-Fock or Density-Functional-Theory molecular calculation for Cartesian or spherical Gaussian functions. the program performs an accurate determination of the orbital ... Title of program: MOEXVA Catalogue Id: ADHJ_v1_0 Nature of problem Determination of the powers of momentum expectation values for polyatomic molecules. Versions of this program held in the CPC repository in Mendeley Data ADHJ_v1_0; MOEXVA; 10.1016/S0010-4655(97)00134-3 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Physical Chemistry, Molecular Physics, Computational Physics