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
Preparation of small atomic gaussian basis sets for molecular calculations
✍ Scribed by Jan Andzelm; Elżbieta Radzio-Andzelm; Mariusz Klobukowski
- Publisher
- Elsevier Science
- Year
- 1983
- Tongue
- English
- Weight
- 218 KB
- Volume
- 94
- Category
- Article
- ISSN
- 0022-2860
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## Abstract Relativistic single‐family exponent Gaussian basis sets for molecular calculations are presented for the 80 atoms ~1~H through ~80~Hg. The exponent parameters shared by Gaussian basis functions of all symmetry species are fully optimized. Two nucleus models of uniformly charged sphere a
A universal Gaussian basis set is developed for ab initio relativistic Dirac-Fock calculations on atoms and molecules. The results of the matrix Dirac-Fock-Coulomb and Dirac-Fock-Breit self-consistent field calculations using the universal Gaussian basis set are presented for the atoms, He (Z=2) thr
A procedure previousiy described for representin: Iarge basis SCFresultsin rerms of a smalicr floating spherical Gaussian orbital (FSGO) basis set is generalized IO apply to the virrual orbit& from 111~ SCF calculation. This provides 3 rnc~hod for systematically reducing the dimensions of the virtua