The general atomic and molecular electronic structure system hondo: Version 7.0

Published: 01-01-1989| Version 1 | DOI: 10.17632/3z7fjdbt6b.1
Contributors:
M. Dupuis,
J.D. Watts,
H.O. Villar,
G.J.B. Hurst

Description

Abstract We describe a computer program for ab initio quantum mechanical calculations of atomic and molecular wavefunctions and energies. Capabilities for the calculation of energy gradients and second derivatives with respect to nuclear coordinates are provided for several types of wavefunctions. Calculations of many molecular properties based on the electron density are possible. The program contains automated algorithms for the determination of equilibrium structures, saddle points, reaction pathwa... Title of program: HONDO VERSION 7.0 Catalogue Id: ABFS_v1_0 Nature of problem The program calculates electronic wavefunctions in the clamped nuclei approximation. N-electron wavefunctions are expanded in terms of configuration-state-functions (CSF) which are antisymmetrized products of one-electron orbitals. The one-electron orbitals are written as linear combinations of atomic orbitals (basis functions). In addition to the molecular energy, forces acting on atoms can be calculated for many wavefunctions. Efficient algorithms take advantage of the availability of these fo ... Versions of this program held in the CPC repository in Mendeley Data ABFS_v1_0; HONDO VERSION 7.0; 10.1016/0010-4655(89)90116-1 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)

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