Fragment molecular orbital method with density functional theory and DIIS convergence acceleration
β Scribed by Sin-ichirou Sugiki; Noriyuki Kurita; Yasuo Sengoku; Hideo Sekino
- Book ID
- 108107846
- Publisher
- Elsevier Science
- Year
- 2003
- Tongue
- English
- Weight
- 283 KB
- Volume
- 382
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
## Abstract The polarizable continuum model (PCM) for describing the solvent effect was combined with the fragment molecular orbitalβbased timeβdependent density functional theory (TDDFT). Several levels of the manyβbody expansion were implemented, and the importance of the manyβbody contributions
A new method for calculating the solvation energy of an arbitrary shape solute is presented. In this method, the solvent is treated as a homogeneous dielectric medium with a cavity. The solvation energy is presented in the Hartree-Fock-Roothaan form, which can be incorporated into both molecular orb