Ab initio calculations on large molecules using molecular fragments. Preliminary investigations
โ Scribed by Ralph E. Christoffersen; Gerald M. Maggiora
- Publisher
- Elsevier Science
- Year
- 1969
- Tongue
- English
- Weight
- 475 KB
- Volume
- 3
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
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.
In the multiplicative integral approximation (MIA), two-electron integrals are evaluated using an expansion of a product of two Gaussians in terms of auxiliary functions. An estimator of the error introduced by the approximation is incorporated in the self-consistent field (SCF) calculations and the
Gausshn basis sets of (Ss, Zp) for carbon, nitrogen, and oxygen, and (7s. Ip) for phosphorous and sulfur hake been ds\eloped for ab initio calculations of biological molecules. Double zeta contracted bases are gRen for all five atoms\_ Minimum bases are given for carbon. nitrogen and oxygen, and a m