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Ab initio calculations on large molecules using molecular fragments. Initial P-matrices for scf calculations

โœ Scribed by Lester L. Shipman; Ralph E. Christoffersen


Publisher
Elsevier Science
Year
1972
Tongue
English
Weight
383 KB
Volume
15
Category
Article
ISSN
0009-2614

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Ab initio calculations on large molecule
โœ Timothy D. Davis; Ralph E. Christoffersen; Gerald M. Maggiora ๐Ÿ“‚ Article ๐Ÿ“… 1973 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 410 KB

An ab initio procedure, designed for investigation of large molecules and based upon studies of molecular frag ments, is extended to open shell systems u,sing the unresticted Hartree-Fock method. Investigated initially are the ethyl and vinyl radicals, and the ethylene triplet state.