New possibilities of Möller-Plesset perturbation theory for calculating correlation energies of closed-shell systems
| Autor: | A. Ya. Tsaune, V. N. Glushkov |
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| Rok vydání: | 1995 |
| Předmět: |
Physics
Solid-state physics Møller–Plesset perturbation theory Configuration interaction Eigenfunction Diatomic molecule Inorganic Chemistry symbols.namesake Quantum mechanics Physics::Atomic and Molecular Clusters Materials Chemistry symbols Statistical physics Physical and Theoretical Chemistry Wave function Hamiltonian (quantum mechanics) Open shell |
| Zdroj: | Journal of Structural Chemistry. 36:1-5 |
| ISSN: | 1573-8779 0022-4766 |
| DOI: | 10.1007/bf02577742 |
| Popis: | A new scheme for generating and selecting configurational wave functions (CWF) including the correlation effects is suggested. Standard Moller-Plesset perturbation theory (SMP) is modified in such a way that the newly constructed CWF and the Hartree-Fock reference determinant are the eigenfunctions of a zero-order Hamiltonian. Possessing all advantages of SMP, the calculation scheme allows for more than 80% of the empirical correlation energy in the second order. The results for diatomic hydrides are comparable in accuracy to those obtained by the configuration interaction method. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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