The treatment of relativity and electron correlation on an equal footing is essential for the computation of systems containing heavy elements. Correlation treatments that are based on four-component Dirac-Hartree-Fock calculations presently provide the most accurate, albeit costly, way of taking re
All-electron Dirac—Fock—Slater SCF calculations of the Au2 molecule
✍ Scribed by T. Baştuǧ; D. Heinemann; W.-D. Sepp; D. Kolb; B. Fricke
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 457 KB
- Volume
- 211
- Category
- Article
- ISSN
- 0009-2614
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In the present imestigation u e present all-electron ab initio Hartree-Fock (HF) calculations of the three low-lying electronic sr.nes '2. 'X+\_ and '11 resulting from rhe interaction between an yttrium atom in the 'D4d'5s2 term and a p&sdium atcJm in the 'S Id" term. The basis sets used xxers of do
All-valence-electron SCF MO CI calculations of the spectra of dianion and free base porphin were performed. Comparisons are made with other SCF MO CI calculations and with experiment. The results obtained are seen to be in reasonable agreement with experiment. Characteristics of the calculated ba