𝔖 Bobbio Scriptorium
✦   LIBER   ✦

The iterative hole-particle method for excited states calculation: Application to tetratomic thiocarbonyls

✍ 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

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Calculation of excited singlet and tripl
✍ H. Meyer; K.-W. Schulte; A. Schweig πŸ“‚ Article πŸ“… 1975 πŸ› Elsevier Science 🌐 English βš– 466 KB

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

Application of the Sakurai-Sugiura proje
✍ Takashi Tsuchimochi; Masato Kobayashi; Ayako Nakata; Yutaka Imamura; Hiromi Naka πŸ“‚ Article πŸ“… 2008 πŸ› John Wiley and Sons 🌐 English βš– 101 KB

## Abstract The Sakurai‐Sugiura projection (SS) method was implemented and numerically assessed for diagonalization of the Hamiltonian in time‐dependent 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

Use of iterative natural orbital method
✍ Jiri MΓΌller πŸ“‚ Article πŸ“… 1981 πŸ› John Wiley and Sons 🌐 English βš– 252 KB

## Abstract The barrier to predissociation of the first excited states of NH~3~ (3__s__^1,3^ __A__) is computed from a truncated first‐order 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,