Determination of momentum expectation values for polyatomic molecules
收藏Mendeley Data2023-02-23 更新2024-06-26 收录
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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)
创建时间：
2020-01-02
