Simple molecular wavefunctions with correlation corrections II |
| |
| Authors: | O. A. V. Amaral |
| |
| Affiliation: | (1) Departamento de Física, Universidade Federal de Goiás-Campus-2-Bloco-2-IMF, 74.000 Goiânia-Goiás, Brasil |
| |
| Abstract: | The potential curves for the ground state of Li2 (1 g+) and FH (1g+) are computed. The correlation energy is calculated using a functional of the one- and two-electron density matrices derived from an MC SCF reference wavefunction and is added to the reference energy to obtain a correlated potential curve. |
| |
| Keywords: | Correlation energy potential energy curves molecular wavefunctions |
| 本文献已被 SpringerLink 等数据库收录！ |
