CASSCF Study of the Ground State and Lowest Lying 3s Rydberg States of ABCO
β Scribed by Disselkamp, R.; Shang, Q.-Y.; Bernstein, E. R.
- Book ID
- 126033202
- Publisher
- American Chemical Society
- Year
- 1995
- Tongue
- English
- Weight
- 476 KB
- Volume
- 99
- Category
- Article
- ISSN
- 0022-3654
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## Abstract Complete active space selfβconsistent field (CASSCF) and multireference CI with singles and doubles (MRβCISD) calculations [including extensivity corrections, at MRβCISD+Q and multireference averaged quadratic coupled cluster (MRβAQCC) levels] have been performed to characterize the low
Complete-active-space SCF and multi-reference configuration interaction calculations employing large Gaussian basis sets of the general contraction type have been carried out to determine the equilibrium structures and relative stabilities of the ground electronic state R 'I& of the acetylene cation
The search for minimum energy structures based on the gradient method of optimization and on CASSCF reference wavefunctions is reported for the electronic ground state and the lowest triplet MLCT (metal-to-ligand charge transfer) excited state of HMn(CO)3(dab; dab = 1,4-diaza-l,3-butadiene). A compa