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Quantum-mechanical molecular orbital calculations

✍ Scribed by V. G. Plotnikov


Book ID
112416549
Publisher
Springer
Year
1966
Tongue
English
Weight
212 KB
Volume
9
Category
Article
ISSN
1573-9228

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Implementation of atomic basis set compo
✍ Cesco, J. C.; Denner, C. C.; Giubergia, G. O.; Rosso, A. E.; PοΏ½rez, J. E.; Ortiz πŸ“‚ Article πŸ“… 1999 πŸ› John Wiley and Sons 🌐 English βš– 185 KB πŸ‘ 1 views

A mixed atomic basis set formed with ls Slater-type orbitals and 1s floating spherical Gaussian orbitals is implemented. Evaluation of multicenter integrals is carried out using a method based on expansion of binary products of atomic basis functions in terms of a complete basis set, and a systemati