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Gaussian-Type Functions for Polyatomic Systems. I
Abstract
In view of rapid progress of computer capability, it is very desirable to have a reliable assessment of the usefulness of Gaussian-type orbitals as basis functions for large-scale molecular calculations. In the present paper several attempts are made to answer this question mainly at the level of atomic Hartree—Fock calculations. The necessary number of terms of Gaussian-type basis functions in the analytical Hartree—Fock expansion calculation is apparently more than twice as much as the number of terms needed in the expansion with Slater-type basis functions. However, this fact does not necessarily suggest a definite choice of Slater-type orbitals. Discussions pertinent to this point are presented in the latter part of the present paper.
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Cited by
Ditchfield, R., Hehre, W. J., & Pople, J. A. (1971) · The Journal of Chemical Physics · doi:10.1063/1.1674902 · Cited by 10,612
Legeza, Ö., Röder, J., & Hess, B. A. (2003) · Physical Review B · doi:10.1103/physrevb.67.125114 · Cited by 263
Ab initio calculation of molecular energies including parity violating interactions
Bakasov, A., Ha, T.-K., & Quack, M. (1998) · The Journal of Chemical Physics · doi:10.1063/1.477360 · Cited by 170
The nature of monocyclic C10. A theoretical investigation using coupled-cluster methods
Watts, J. D., & Bartlett, R. J. (1992) · Chemical Physics Letters · doi:10.1016/0009-2614(92)86095-y · Cited by 58
Hirsch, G., & Buenker, R. J. (1987) · The Journal of Chemical Physics · doi:10.1063/1.453524 · Cited by 57
Ab initio study of the molecules BC and B2C
Martin, J. M. L., & Taylor, P. R. (1994) · The Journal of Chemical Physics · doi:10.1063/1.466704 · Cited by 40
Metadata
- Authors
- Huzinaga, S.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1965-02-15
- Volume
- 42
- Issue
- 4
- Pages
- 1293-1302
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W4230151690
- Cited by
- 4,969
- References
- 0
- FWCI
- 14.37
- Type
- journal article
- Language
- en
- Open access
- closed
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