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Appendix 1. Use of the Gaussian‐70 Molecular Orbital and Electron Density Programs
Author(s) -
Engel Y. M.,
Hagler A. T.
Publication year - 1977
Publication title -
israel journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.908
H-Index - 54
eISSN - 1869-5868
pISSN - 0021-2148
DOI - 10.1002/ijch.197700036
Subject(s) - linear combination of atomic orbitals , chemistry , gaussian , molecular orbital , atomic orbital , electron density , ab initio , electron , field (mathematics) , atomic physics , computational chemistry , statistical physics , quantum mechanics , physics , molecule , pure mathematics , mathematics , organic chemistry
We present here a short description of two programs used in the theoretical exercises: the Gaussian‐70 program, an ab‐initio molecular orbital program which solves the LCAO‐SCF (Linear Combination of Atomic Orbitals‐Self Consistent Field) equation and performs population analysis, and the electron‐density program which is used to calculate the electron density in molecular systems. Input data and output results are given for formaldehyde (H 2 CO) illustrating the use of both programs.