Energy gradient method for the ground, excited, ionized, and electron-attached states calculated by the SAC (symmetry-adapted cluster)/SAC-CI (configuration interaction) method

Authors
Nakajima, T Nakatsuji, H
Citation
T. Nakajima et H. Nakatsuji, Energy gradient method for the ground, excited, ionized, and electron-attached states calculated by the SAC (symmetry-adapted cluster)/SAC-CI (configuration interaction) method, CHEM PHYS, 242(2), 1999, pp. 177-193
Citations number
96
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS
ISSN journal
03010104 → ACNP
Volume
242
Issue
2
Year of publication
1999
Pages
177 - 193
Database
ISI
SICI code
0301-0104(19990401)242:2<177:EGMFTG>2.0.ZU;2-1
Abstract
A method for calculating the analytical energy gradient of the ground, exci ted, ionized, and electron-attached states calculated by the SAC (symmetry- adapted cluster)/SAC-CI (configuration interaction) method was formulated a nd implemented. This method adapts to the selection procedure of the linked and unlinked operators in the current SAC/SAC-CI code. It was applied to v arious molecules in various electronic states, and was confirmed to perform well for general use. (C) 1999 Elsevier Science B.V. All rights reserved.