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
Economical geometry optimization in first row molecules with bond function augmented basis sets
β Scribed by Norman R. Carlsen
- Publisher
- Elsevier Science
- Year
- 1977
- Tongue
- English
- Weight
- 376 KB
- Volume
- 51
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## Abstract This article presents theoretical calculations on bond energies for the firstβrow 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 atomicβcentered basis functions are systematically augmented with bond functions (BFs), which r
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