𝔖 Bobbio Scriptorium
✦   LIBER   ✦

A CASPT2//CASSCF study of the quartet excited state( ilde{a}^{4}A^{primeprime})of the HCNN radical

✍ 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

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


A theoretical investigation of the excit
✍ Zi-Zhang Wei; Bu-Tong Li; Hong-Xing Zhang; Chia-Chung Sun; Ke-Li Han πŸ“‚ Article πŸ“… 2006 πŸ› John Wiley and Sons 🌐 English βš– 233 KB

## Abstract Using the complete active space self‐consistent field method with a large atomic natural orbital basis set, 10, 13, and 9 electronic states of the OClO radical, OClO^+^ cation, and OClO^βˆ’^ anion were calculated, respectively. Taking the further correlation effects into account, the seco

A CASSCF-CASPT2 study of the excited-sta
✍ ForοΏ½s, Marta; Adamowicz, Ludwik πŸ“‚ Article πŸ“… 1999 πŸ› John Wiley and Sons 🌐 English βš– 259 KB πŸ‘ 2 views

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

A CASPT2 calculation of the lowest excit
✍ Marie-Catherine Heitz; Chantal Daniel πŸ“‚ Article πŸ“… 1995 πŸ› Elsevier Science 🌐 English βš– 544 KB

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