Multiconfiguration self-consistent wavefunctions for CH4, C2H4 and C2H6 |
| |
Authors: | B. Levy |
| |
Affiliation: | Laboratoire de Chemie ENSJF, (92) Montrouge, France |
| |
Abstract: | The results of several MC SCF calculations on CH4, C2H4 and C2H6 with minimun bases of Slater type AO's are reported. The computing method is a quadratically convergent process. Better final energies are obtained if localized MO's are used. |
| |
Keywords: | |
本文献已被 ScienceDirect 等数据库收录! |
|