On the use of smalld-spaces in SCF and CI calculations on transition metals
โ Scribed by U. Wahlgren; P. E. M. Siegbahn
- Book ID
- 105077054
- Publisher
- Springer
- Year
- 1994
- Tongue
- English
- Weight
- 536 KB
- Volume
- 87
- Category
- Article
- ISSN
- 1432-2234
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๐ SIMILAR VOLUMES
## Abstract In order to elucidate further details of RNA conformations we have studied base stacking in dinucleoside monophosphates (DNP's) using UV difference spectra and the hypochromic effect. SCF CI MO calculations according to PPP and MIM approximations were carried out for six pyrimidineโcont
Open shell SCF and internal CT1 calculations have been perforrucd for seven shakeup confiiuraticns of H20. SCF calculations WI aI least one ot lhc two doublet St;tiCS were carried out for each shake-up conf@uration. The internal Cl caIculations were pcrfurrued using appropriate MO's. In ;IIl configu
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