Australian Journal of Chemistry Australian Journal of Chemistry Society
An international journal for chemical science

Non-empirical molecular orbital calculations based on Slater-type orbitals. A restricted use of Gaussian expansions

RD Brown, FR Burden and GR Williams

Australian Journal of Chemistry 26(6) 1151 - 1157
Published: 1973


An ab-initio SCFMO technique of balanced computational speed and precision is described for use with Slater-type orbitals as basis. All of the more significant integrals over STO'S are evaluated with full arithmetic accuracy but the ?non-NDDO? two-electron integrals are evaluated less precisely by using small Gaussian expansions.     The overall numerical accuracy achieved in calculations of total energy and <r> are illustrated for a number of small molecules using both 2G and 3G expansions. The performance, especially with respect to energy calculations, is clearly superior to that of analogous methods that have recently been described.

© CSIRO 1973

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