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Accurate quantum-chemical calculations: The use of Gaussian-type geminal functions in the treatment of electron correlation.
- Source :
-
Journal of Chemical Physics . 10/8/1996, Vol. 105 Issue 14, p5915. 12p. - Publication Year :
- 1996
-
Abstract
- We investigate augmenting conventional Gaussian-type one-electron orbital basis sets with two-electron functions that have a Gaussian dependence on the interelectronic distance. We observe substantial improvements in calculated correlation energies for helium and neon atoms and for the water molecule. A feature of our approach is that there is no nonlinear optimization of the two-electron basis function parameters at all. © 1996 American Institute of Physics. [ABSTRACT FROM AUTHOR]
- Subjects :
- *QUANTUM chemistry
*ELECTRONS
*BASIS sets (Quantum mechanics)
Subjects
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 105
- Issue :
- 14
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 7625108
- Full Text :
- https://doi.org/10.1063/1.472432