## Abstract Using the complete active space selfβconsistent field method with a large atomic natural orbital basis set, 10, 13, and 9 electronic states of the OClO radical, OClO^+^ cation, and OClO^β^ anion were calculated, respectively. Taking the further correlation effects into account, the seco
A CASPT2//CASSCF study of the quartet excited state( ilde{a}^{4}A^{primeprime})of the HCNN radical
β Scribed by Yang Liu; Xu-Ri Huang; Chia-Chung Sun
- Publisher
- Springer
- Year
- 2007
- Tongue
- English
- Weight
- 365 KB
- Volume
- 118
- Category
- Article
- ISSN
- 1432-2234
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π SIMILAR VOLUMES
In this work we analyze how the choice of the active space in the Ε½ CASSCF the complete-active-space multiconfiguration self-consistent-field . Ε½ method and CASPT2 the second-order perturbation theory based on the . CASSCF reference wave function calculations affects the computed potential Ε½ . energ
CASPT2 calculations based on CASSCF reference wavefunctions, using large atomic natural orbital basis sets, are reported for the lowest excited states of H2Fe(CO) 4. The excitation energies obtained with this accurate method are compared to the values from multireference contracted CI calculations b