Appendix 1. Use of the Gaussian-70 Molecular Orbital and Electron Density Programs

Autor:	Y. M. Engel, Arnold T. Hagler
Rok vydání:	1977
Předmět:	Electron density education.field_of_study Field (physics) Chemistry Gaussian Population General Chemistry Molecular systems symbols.namesake symbols Computer Science::Programming Languages Molecular orbital Statistical physics Atomic physics education Linear combination
Zdroj:	Israel Journal of Chemistry. 16:220-225
ISSN:	0021-2148
DOI:	10.1002/ijch.197700036
Popis:	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 (H2CO) illustrating the use of both programs.
Databáze:	OpenAIRE
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