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
Improved FSGO basis functions for ab initio calculations on large molecules
โ Scribed by B.V. Cheney
- Publisher
- Elsevier Science
- Year
- 1973
- Tongue
- English
- Weight
- 563 KB
- Volume
- 18
- Category
- Article
- ISSN
- 0009-2614
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๐ SIMILAR VOLUMES
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
hameters (exponent and posItIon) have been optunlzsd for bond funcrions and lone-pau funchons to be added to basis sets 6-31G Smgle average values are proposed for C-H N-H and O-H.
Results from pseudopotential calculations on S-hydroxyindole, tryptamine, 5-hydroxytryptamine, 6-hydroxytryptamine and the imidazolium cation are compared to full ab-initio calculations. The localization of all molecular orbitals is found to be identical with the two methods. Orbital energies from t