The density matrix variational theory (DMVT) algorithm developed previously [J. Chem. Phys. 114, 8282 (2001)] was utilized for calculations of the potential energy surfaces of molecules, CO, and The using the and conditions as subsidiary condition, reproduced the full-CI curves very accurately even up to the dissociation limit. The method described well the quasidegenerate states and the strongly correlated systems. On the other hand, the was not satisfactory especially in the dissociation limit and its potential curves were always repulsive. The size consistency of the method was discussed and the condition was found to be essential for the correct behavior of the potential curve. Further, we also examined the Weinhold–Wilson inequalities for the resultant 2-RDM of calculations. Two linear inequalities were violated when the results were less accurate, suggesting that this inequality may provide a useful -representability condition for the DMVT.
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1 April 2002
Research Article|
March 19 2002
Density matrix variational theory: Application to the potential energy surfaces and strongly correlated systems
Maho Nakata;
Maho Nakata
Department of Synthetic Chemistry and Biological Chemistry, Faculty of Engineering, Kyoto University, Kyoto 606-8501, Japan
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Masahiro Ehara;
Masahiro Ehara
Department of Synthetic Chemistry and Biological Chemistry, Faculty of Engineering, Kyoto University, Kyoto 606-8501, Japan
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Hiroshi Nakatsuji
Hiroshi Nakatsuji
Department of Synthetic Chemistry and Biological Chemistry, Faculty of Engineering, Kyoto University, Kyoto 606-8501, Japan
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J. Chem. Phys. 116, 5432–5439 (2002)
Article history
Received:
August 23 2001
Accepted:
January 07 2002
Citation
Maho Nakata, Masahiro Ehara, Hiroshi Nakatsuji; Density matrix variational theory: Application to the potential energy surfaces and strongly correlated systems. J. Chem. Phys. 1 April 2002; 116 (13): 5432–5439. https://doi.org/10.1063/1.1453961
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