A procedure is outlined for the calculation of molecular static electric polnrizabilities ir! excited singkt 2nd triplet states using the "finite perturbation theory" in conjunction with the CNDO/S CI method. Numerical results for the sound and the three lowest excited singlet and triplet states of
The iterative hole-particle method for excited states calculation: Application to tetratomic thiocarbonyls
β Scribed by Manas Banerjee; Asit Kumar Chandra
- Book ID
- 112944429
- Publisher
- Indian Academy of Sciences,Royal Society of Chemistry
- Year
- 1987
- Tongue
- English
- Weight
- 633 KB
- Volume
- 99
- Category
- Article
- ISSN
- 0253-4134
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π SIMILAR VOLUMES
## Abstract The SakuraiβSugiura projection (SS) method was implemented and numerically assessed for diagonalization of the Hamiltonian in timeβdependent density functional theory (TDDFT). Since the SS method can be used to specify the range in which the eigenvalues are computed, it may be an effici
## Abstract The barrier to predissociation of the first excited states of NH~3~ (3__s__^1,3^ __A__) is computed from a truncated firstβorder wave function using the iterative natural orbital method. The results show that the barrier is lower than when calculated with RHF and the CI wave functions,