PMID- 26605596
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20151130
LR  - 20151126
IS  - 1549-9618 (Print)
IS  - 1549-9618 (Linking)
VI  - 8
IP  - 11
DP  - 2012 Nov 13
TI  - Generalized Moller-Plesset Multiconfiguration Perturbation Theory Applied to an 
      Open-Shell Antisymmetric Product of Strongly Orthogonal Geminals Reference Wave 
      Function.
PG  - 4330-5
LID - 10.1021/ct300789a [doi]
AB  - The antisymmetric product of strongly orthogonal geminals (APSG) method is a wave 
      function theory that can effectively treat the static electron correlation. 
      Recently, we proposed the open-shell APSG method using one-electron orbitals for 
      open-shell parts. In this paper, we have extended the perturbation correction to 
      the open-shell APSG calculations through Moller-Plesset-type multiconfiguration 
      perturbation theory (MP-MCPT). Numerical applications demonstrate that the 
      present open-shell MP-MCPT can reasonably reproduce the dissociation energies or 
      equilibrium distances for open-shell systems.
FAU - Tarumi, Moto
AU  - Tarumi M
AD  - Department of Chemistry and Biochemistry, School of Advanced Science and 
      Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555, Japan.
FAU - Kobayashi, Masato
AU  - Kobayashi M
AD  - Waseda Institute for Advanced Study, Waseda University, 1-6-1 Nishi Waseda, 
      Shinjuku-ku, Tokyo 169-8050, Japan.
FAU - Nakai, Hiromi
AU  - Nakai H
AD  - Department of Chemistry and Biochemistry, School of Advanced Science and 
      Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555, Japan.
AD  - Research Institute for Science and Engineering, Waseda University, 3-4-1 Okubo, 
      Shinjuku-ku, Tokyo 169-8555, Japan.
AD  - CREST, Japan Science and Technology Agency, 7 Gobancho, Chiyoda-ku, Tokyo 
      102-0076, Japan.
LA  - eng
PT  - Journal Article
DEP - 20121016
PL  - United States
TA  - J Chem Theory Comput
JT  - Journal of chemical theory and computation
JID - 101232704
EDAT- 2012/11/13 00:00
MHDA- 2012/11/13 00:01
CRDT- 2015/11/26 06:00
PHST- 2015/11/26 06:00 [entrez]
PHST- 2012/11/13 00:00 [pubmed]
PHST- 2012/11/13 00:01 [medline]
AID - 10.1021/ct300789a [doi]
PST - ppublish
SO  - J Chem Theory Comput. 2012 Nov 13;8(11):4330-5. doi: 10.1021/ct300789a. Epub 2012 
      Oct 16.