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Economical geometry optimization in first row molecules with bond function augmented basis sets

✍ Scribed by Norman R. Carlsen


Publisher
Elsevier Science
Year
1977
Tongue
English
Weight
376 KB
Volume
51
Category
Article
ISSN
0009-2614

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πŸ“œ SIMILAR VOLUMES


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✍ 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

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✍ V. J. Barclay; James S. Wright πŸ“‚ Article πŸ“… 1991 πŸ› John Wiley and Sons 🌐 English βš– 672 KB

## Abstract This article presents theoretical calculations on bond energies for the first‐row diatomics C~2~, CN, CO, CF, N~2~, NO, NF, O~2~, FO, and F~2~, which vary in bond order from one to three. The atomic‐centered basis functions are systematically augmented with bond functions (BFs), which r

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✍ P. Mach; O. Kysel πŸ“‚ Article πŸ“… 1985 πŸ› John Wiley and Sons 🌐 English βš– 354 KB

A basis set with bond functions (6-31G + BF) has been tested for its applicability to calculation of dissociation energies of single and multiple bonds by Moeller-Plesset perturbation theory at the second and third orders. Results have been compared with those calculated in the 6-31G\* basis set. Th