state-specific multi-reference perturbation theories with relaxed coefficients molecular applications具体由各州完成的多参数摄动理论与松弛系数分子应用程序.pdfVIP

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state-specific multi-reference perturbation theories with relaxed coefficients molecular applications具体由各州完成的多参数摄动理论与松弛系数分子应用程序.pdf

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state-specific multi-reference perturbation theories with relaxed coefficients molecular applications具体由各州完成的多参数摄动理论与松弛系数分子应用程序

Int. J. Mol. Sci. 2002, 3, 733-754 International Journal of Molecular Sciences ISSN 1422-0067 /ijms/ State-speciﬁc Multi-reference Perturbation Theories with Relaxed Coeﬃcients: Molecular Applications1 Pradipta Ghosh, Sudip Chattopadhyay, Debasis Jana and Debashis Mukherjee†∗ Department of Physical Chemistry, Indian Association for the Cultivation of Science, Calcutta 700 032, INDIA. †Also at Jawaharlal Nehru Centre for Advanced Scientiﬁc Research, Bangalore 560 064, INDIA. ∗Author for correspondence. E-mail: pcdm@mahendra.iacs.res.in Received: 19 December 2001 / Accepted: 22 March 2002 / Published: 30 June 2002 Abstract: We present in this paper two new versions of Rayleigh-Schr¨odinger (RS) and the Brillouin-Wigner (BW) state-speciﬁc multi-reference perturbative theories (SS- MRPT) which stem from our state-speciﬁc multi-reference coupled-cluster formalism (SS-MRCC), developed with a complete active space (CAS). They are manifestly size- extensive and are designed to avoid intruders. The combining coeﬃcients cµ for the model functions φµ are completely relaxed and are obtained by diagonalizing an eﬀec- tive operator in the model space, one root of which is the target eigenvalue of interest. By invoking suitable partitioning of the hamiltonian, very convenient perturbative ver- sions of the formalism in both the RS and the BW forms are developed for the second order energy. The unperturbed hamiltonians for these theories can be chosen to be of both Mφller-Plesset