The electroluc structure of the vanadyl 10" has been calculated m fields of monopoles and dipoles usmg RHF. CI pnd MC SCF methods. The MC SCF calculations use the complete active space formahsm The results show a strong pticipauon of the vanadium 3d orbllals m both o and \* bondmg The 3d populauon i
β¦ LIBER β¦
Pseudopotential, MC-SCF and limited CI calculations on nickel-bis-dithiolene
β Scribed by Margareta R.A. Blomberg; Ulf Wahlgren
- Publisher
- Elsevier Science
- Year
- 1980
- Tongue
- English
- Weight
- 876 KB
- Volume
- 49
- Category
- Article
- ISSN
- 0301-0104
No coin nor oath required. For personal study only.
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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