A small gaussian lobe basis is given for MO SCF calculations on iodine compounds within reasonable computing times. The reliability of the calculations is tested by a comparison of the calculated with the experimental X-ray fluorescence spectrum of iodine. The agreement of both, as well as the corre
A SCF-MO calculation on nickel hexafluoride in a Gaussian basis
β Scribed by C. Hollister; Jules W. Moskowitz; Harold Basch
- Publisher
- Elsevier Science
- Year
- 1969
- Tongue
- English
- Weight
- 160 KB
- Volume
- 3
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
A series of SCF and CI calculations for the electronic ground state of H,O have been carried out with two different 14-function basis sets; one a Clementi-type double zeta ST0 l%sis and the other a contracted GTO set. The results obtained with the two bases are compared and analyzed in terms of inne
The disadvantages of using Gaussian funcrions (GTOs) in SCF eleerronic su-ucIurc calculations are well known. The difricultics associated with Gaussians arc likely IO be more scvcrc-in relalivistic Dirac-Foek calculations. Relnlivistic eKee~ are impormm Tar core elcewms. whereas GTOs give a poor des
Matrix Dirac-Fock-Breit self-consistent field calcutations have been performed on heavy atoms up to Rn using large geometric basis sets of Gaussian-type functions. Results of the calculations on Yb, Hg, Pb and Rn are presented. For Hg, a number of Dirac-Fock-Breit calculations were performed in whic