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

A simplified core pseudopotential model for use in valence-electron molecular SCF calculations

E Nagy-Felsobuki and JB Peel

Australian Journal of Chemistry 31(12) 2571 - 2579
Published: 1978

Abstract

A molecular valence-electron-only model potential (VEOMP) method is proposed in which the core-valence interpenetration term is replaced by an exponential screening function and the core-valence orthogonality is represented by a pseudopotential term in which the required parametrization is minimized without compromising the effectiveness of the method. This model has been incorporated in the GAUSSIAN 70 programs, and sample calculations, using the STO-3G and STO-6G minimum basis sets, are reported for the orbital energies and equilibrium bond lengths of the ground states of N2, PN and P2.

https://doi.org/10.1071/CH9782571

© CSIRO 1978

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