Computer programs for quantum chemistry
Maker and role
John Bailey, Author
Production date
Jan 1967
Object detail
Accession number
PUB-2019-27.1
Maker
Description
Report on the use of computer programming for quantum chemistry, written in ALGOL and tested on the Elliott 503 computer at the Applied Mathematics Division, D.S.I.R.
"This report describes some computer programs I have developed during the last year, for various applications in quantum chemistry. The programs are for eigenvalue calculations, for calculating overlap integrals, and for a variety of forms of molecular orbital theory, ranging from simple Huckel theory through to various approximate forms of self-consistent field molecular orbital theory...
This report is designed primarily for chemists or physicists who have not specialised in quantum mechanics, but who would like to be able to easily make use of some of the techniques in quantum chemistry used to predict the properties of molecules. Wherever possible, the input format has been chosen to be as simple as possible, and to require a minimum of data punching." - introduction
Contents:
Introduction / basic procedures and eigenvalue programs / overlap integral programs: slater aos / lofthus' method of evaluating overlap integrals / overlap matrices for molecules / overla integrals for self-consistent field aos / input for overlap programs / assignment of slater exponents / overlap integral programs listed in the appendix / molecular orbital calculations: introduction / definitions and formulae / solutions of the secular equation / further definitions / simple huckel type calculations / simple huckel calculations / the w-technique / mclachlan spin density calculations / self-consistent field pi electron methods / the extended huckel method / semi-empirical self-consistent field molecular orbital methods / pople and segal's self-consistent field method / closed-shell configurations / open-shell configurations / molecular orbital programs listed in the appendix / references / appendix: listings of computer programs
"This report describes some computer programs I have developed during the last year, for various applications in quantum chemistry. The programs are for eigenvalue calculations, for calculating overlap integrals, and for a variety of forms of molecular orbital theory, ranging from simple Huckel theory through to various approximate forms of self-consistent field molecular orbital theory...
This report is designed primarily for chemists or physicists who have not specialised in quantum mechanics, but who would like to be able to easily make use of some of the techniques in quantum chemistry used to predict the properties of molecules. Wherever possible, the input format has been chosen to be as simple as possible, and to require a minimum of data punching." - introduction
Contents:
Introduction / basic procedures and eigenvalue programs / overlap integral programs: slater aos / lofthus' method of evaluating overlap integrals / overlap matrices for molecules / overla integrals for self-consistent field aos / input for overlap programs / assignment of slater exponents / overlap integral programs listed in the appendix / molecular orbital calculations: introduction / definitions and formulae / solutions of the secular equation / further definitions / simple huckel type calculations / simple huckel calculations / the w-technique / mclachlan spin density calculations / self-consistent field pi electron methods / the extended huckel method / semi-empirical self-consistent field molecular orbital methods / pople and segal's self-consistent field method / closed-shell configurations / open-shell configurations / molecular orbital programs listed in the appendix / references / appendix: listings of computer programs
Media/Materials
Physical description
1 volume (various pagings) : programs, equations ; 26 cm
Credit line
John Bailey. Jan 1967. Computer programs for quantum chemistry, PUB-2019-27.1. Walsh Memorial Library, The Museum of Transport and Technology (MOTAT).
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