Ghost orbitals in semiempirical methods. Estimation of basis set superposition error
- 1 May 1981
- journal article
- research article
- Published by Wiley in International Journal of Quantum Chemistry
- Vol. 19 (5) , 891-900
- https://doi.org/10.1002/qua.560190518
Abstract
Based on the all‐valence ZDO SCF approximation a procedure for estimating the basis set superposition error (BSSE) in semiempirical CNDO/INDO methods has been proposed. The results of the calculation show that the BSSE effect may improve the results obtained from the standard CNDO/INDO supermolecule calculation. The estimated BSSE effect enables one to explain some recently reported artificial structures for water and ethylene dimers.Keywords
This publication has 23 references indexed in Scilit:
- A MINDO/3 study of some hydrogen-bonded systemsJournal of the American Chemical Society, 1978
- Hydrogen bonding in the MINDO/3 approximationJournal of the American Chemical Society, 1978
- PCILO Calculations on charge transfer complexesInternational Journal of Quantum Chemistry, 1977
- Molecular integrals in the approximate calculation of electronic structureTheoretical Chemistry Accounts, 1977
- Ability of the CNDO/2 and INDO MO methods to cope with nonbonded interactionsJournal of the American Chemical Society, 1976
- Theoretical study of charge-transfer complexesThe Journal of Physical Chemistry, 1975
- Matrix elements in all valence electron modelsInternational Journal of Quantum Chemistry, 1974
- Theory of the hydrogen bondChemical Reviews, 1972
- The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errorsMolecular Physics, 1970
- Ground states of .sigma.-bonded molecules. IX. MINDO [modified intermediate neglect of differential overlap]/2 methodJournal of the American Chemical Society, 1970