Premium
Generalized spin orbital GW theory for spin‐frustrated and spin‐degenerate systems
Author(s) -
Yamanaka S.,
Shigeta Y.,
Ohta Y.,
Yamaki D.,
Nagao H.,
Yamaguchi K.
Publication year - 2001
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.1077
Subject(s) - degenerate energy levels , spin (aerodynamics) , ab initio , gaussian , atomic orbital , physics , molecular orbital , quantum mechanics , quantum , molecule , atomic physics , chemistry , thermodynamics , electron
Abstract We proposed the ab initio linear combination of Gaussian type orbital (LCGTO) generalized spin orbital GW (GSO–GW) method and calculated triangular hydrogen molecules as models of the noncolinear magnetic clusters. A remarkable improvement of ionized potentials (IPs) by the GW procedure for GHFS solutions is observed in comparison with calculational results by full CI. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem 84: 369–374, 2001