Second-order Mo/ller–Plesset perturbation theory as a configuration and orbital generator in multiconfiguration self-consistent field calculations

It is shown that the magnitude of the natural orbital (NO) occupation numbers of second-order Mo/ller–Plesset (MP2) perturbation theory can be used to select physically reasonable configuration spaces for ground state MCSCF calculations. When the MP2 NO’s are used as an initial guess for the orbital...

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Veröffentlicht in:	The Journal of chemical physics 1988-03, Vol.88 (6), p.3834-3839
Hauptverfasser:	Jensen, Hans Jo/rgen Aa, Jo/rgensen, Poul, Ågren, Hans, Olsen, Jeppe
Format:	Artikel
Sprache:	eng ; jpn
Online-Zugang:	Volltext
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