Roothaan Hattree-Fock SCF uiculations for pointson the F-+ CHsF and CN-f CH3F minimum potential energy surfaces are report&. Considerable owe has been taken in the choice of basis sets used to desat%e these systems, \_. '. basis set {of above double zeta quality) was used for \* Our currett proglam
A two-step iterative method for estimating constrained Hartree-Fock energies
✍ Scribed by A.K. Dutta; M. Vallières; R.K. Bhaduri; I. Easson
- Publisher
- Elsevier Science
- Year
- 1980
- Tongue
- English
- Weight
- 868 KB
- Volume
- 341
- Category
- Article
- ISSN
- 0375-9474
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