Complete active space multiconfiguration self-consistent field followed by multireference singles+doubles configuration interaction calculations are made on eight electronic states of GeJ. We compute the entire bending potential energy surfaces of these states. We find two nearly degenerate states (
Pt3Au and PtAu clusters: Electronic states and potential energy surfaces
β Scribed by Dai, Dingguo; Balasubramanian, K.
- Book ID
- 118029516
- Publisher
- American Institute of Physics
- Year
- 1994
- Tongue
- English
- Weight
- 872 KB
- Volume
- 100
- Category
- Article
- ISSN
- 0021-9606
- DOI
- 10.1063/1.466322
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We compute the properties of twelve electronic states (of singlet, triplet and quintet spin multiplicities) of Zr3 using the complete active space multiconfiguration self-consistent field (CA!+MCSCF) method followed by multireference sin-gles+doubles configuration interaction (MRSDCI) calculations.