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Titolo: Research activities of the theoretical chemistry group at the University of Tokyo
Autore: Nakano, H; Nakajima, T; Tsuneda, T; Hirao, K;
 Indirizzi:
 Univ Tokyo, Grad Sch Engn, Dept Appl Chem, Tokyo 1138656, Japan Univ Tokyo Tokyo Japan 1138656 ngn, Dept Appl Chem, Tokyo 1138656, Japan
 Titolo Testata:
 JOURNAL OF MOLECULAR STRUCTURETHEOCHEM
,
volume: 573,
anno: 2001,
pagine: 91  128
 SICI:
 01661280(20011026)573:<91:RAOTTC>2.0.ZU;29
 Fonte:
 ISI
 Lingua:
 ENG
 Soggetto:
 GAUSSIANBASIS SETS; MOLECULAR ELECTRONIC WAVEFUNCTIONS; ENERGY DENSITY FUNCTIONALS; GENERALIZED GRADIENT APPROXIMATION; DEGENERATE PERTURBATIONTHEORY; DOUGLASKROLL TRANSFORMATION; CORRECT ASYMPTOTICBEHAVIOR; STATE CORRELATION ENERGIES; KINETICENERGY; EXCHANGECORRELATION;
 Keywords:
 multireference based perturbation theory; density functional theory; relativistic theory; MRMP; MCQDPT; RESC; higher order DouglasKroll approximation; OP correlation functional; parameterfree exchange functional;
 Tipo documento:
 Review
 Natura:
 Periodico
 Settore Disciplinare:
 Physical, Chemical & Earth Sciences
 Citazioni:
 125
 Recensione:
 Indirizzi per estratti:
 Indirizzo: Hirao, K Univ Tokyo, Grad Sch Engn, Dept Appl Chem, Tokyo 1138656, Japan Univ Tokyo Tokyo Japan 1138656 Appl Chem, Tokyo 1138656, Japan



 Citazione:
 H. Nakano et al., "Research activities of the theoretical chemistry group at the University of Tokyo", J MOL STTH, 573, 2001, pp. 91128
Abstract
One of the authors (Kimihiko Hirao) was invited to the University of Tokyoin 1993 as the first professor of theoretical chemistry. Since then, our quantum chemistry research group has grown larger and larger and has now become one of the centers of theoretical chemistry in Japan. We are aiming at developing accurate molecular theory on systems containing hundreds of atoms. We continue our research in the following three directions: (i) development of new ab initio theory, particularly multireferencebased perturbationtheory; (ii) development of molecular theory including relativistic effects; and (iii) development of exchange and correlation functionals in densityfunctional theory. We have enjoyed good progress in each of the above areas. We are very excited about our discoveries of new theory and new algorithms and we would like to share this enthusiasm with readers. The present review is a summary of our research activities achieved in the last 5 years. (C) 2001 Elsevier Science B.V. All rights reserved.
ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 21/03/18 alle ore 19:16:42