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CNDO CI calculations on second-row molecules

✍ Scribed by Karl-Wilhelm Schulte; Armin Schweig


Publisher
Springer
Year
1974
Tongue
English
Weight
522 KB
Volume
33
Category
Article
ISSN
1432-2234

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πŸ“œ SIMILAR VOLUMES


Geometry optimization calculations in mo
✍ N.R. Carlsen πŸ“‚ Article πŸ“… 1977 πŸ› Elsevier Science 🌐 English βš– 673 KB

Ab initio MO geometry optimization studies on a number of molecules containing second-row atok using various palariiation basis sets are presented. In particular the use of gaussian bond functions is shown to be a good substitute for the more conventional (and expensive) atomcentred d functions. Mol