Calculations on open shell small molecules using different Gaussian orbitals for electrons with different spins.
| Autor: | Farmer, RG, Peacock, TE |
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| Zdroj: | Australian Journal of Chemistry; 1977, Vol. 30 Issue: 5 p933-941, 9p |
| Abstrakt: | An extension of Frost's method to open shell systems using different floating spherical Gaussian orbitals for electrons with different spins is presented. The results of ab initio computations on some small molecules are given and the degree to which electron correlation is included is discussed. |
| Databáze: | Supplemental Index |
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