A proposal for avoiding overestimation in the counterpoise basis set superposition error. Application to diatomic van der Waals systems
| Autor: | E.A. Ojalvo, F.J.Olivares del Valle, J. Espinosa, S. Tolosa |
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| Rok vydání: | 1988 |
| Předmět: |
Basis set superposition error
Chemistry Van der Waals molecule Gaussian orbital General Physics and Astronomy Diatomic molecule symbols.namesake Interaction potential Quantum mechanics symbols Counterpoise Physical and Theoretical Chemistry Atomic physics van der Waals force Equivalence (measure theory) |
| Zdroj: | Chemical Physics. 127:343-350 |
| ISSN: | 0301-0104 |
| DOI: | 10.1016/0301-0104(88)87132-5 |
| Popis: | The counterpoise (CP) method to evaluate the SCF basis set superposition error (BSSE) is corrected for the He 2 van der Waals system with a method based on the polarization-function counterpoise (PCP) methodology. The equivalence between the over-estimation introduced when using the CP method and that portion of BSSE inherent in the exchange component is analyzed. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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