Gaussian basis sets suitable for accurate valence-shell calculations using the model potential method
- 1 December 1975
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 63 (11), 4678-4684
- https://doi.org/10.1063/1.431253
Abstract
Pople’s extended Gaussian‐type basis, usually termed 4‐31G, was adapted for use with the model potential method. Molecular calculations were performed successfully for N2, H2O, CH4, NH3, HCN, PH3, H2S, and ClF. Substantial savings were achieved in computing cost.Keywords
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