Molecular MC SCF calculations by direct minimization |
| |
| Authors: | Fantucci Piercarlo Polezzo Stefano |
| |
| Affiliation: | (1) Centro C.N.R., Istituto di Chimica Generale dell'Università, Via Venezian 21, Milan, Italy;(2) Centro del C.N.R. !["ldquo"]("/content/q0h4543965332165/xlarge8220.gif") Relazioni fra struttura e reattività chimica!["rdquo"]("/content/q0h4543965332165/xlarge8221.gif") , Via Golgi 19, Milan, Italy |
| |
| Abstract: | Calculations on the H2CO ground state and excited states at the equilibrium planar geometry, using the single excitation MC SCF method, are described for two basis sets. The results obtained by a full calculation including all the electrons are compared with those obtained by a pseudopotential version of the method including only the valence electrons. The results agree quite well both with each other and with the observed values. |
| |
| Keywords: | Direct minimization Pseudopotential MC SCF Formaldehyde |
| 本文献已被 SpringerLink 等数据库收录！ |
|
