Extrapolation in configuration interaction calculations using perturbation theory natural orbitals: Applications to H2O and HeH2+
| Autor: | Glenn O. Morrell, Phil Pendergast, Edward F. Hayes |
|---|---|
| Rok vydání: | 1979 |
| Předmět: |
Classical mechanics
Atomic orbital Chemistry Quantum mechanics Multi-configurational self-consistent field Extrapolation General Physics and Astronomy Multireference configuration interaction Configuration space Physical and Theoretical Chemistry Configuration interaction Perturbation theory Full configuration interaction |
| Zdroj: | The Journal of Chemical Physics. 71:124-128 |
| ISSN: | 1089-7690 0021-9606 |
| DOI: | 10.1063/1.438110 |
| Popis: | A procedure for carrying out the Buenker–Peyerimhoff extrapolation using perturbation theory natural orbitals (PTNO’s) is presented. This procedure is then applied to the H2O and HeH2+ systems within the framework of a configuration space comprising all single and double excitations from a single configuration. The results indicate that significantly smaller secular determinants need to be solved when PTNO’s are used; the extrapolated CI energies are within 5×10−4 a.u. of energy obtained from the full calculation within the same configuration space. |
| Databáze: | OpenAIRE |
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