Please use this identifier to cite or link to this item: http://hdl.handle.net/2248/5741
Title: State specific multireference moller–plesset perturbation theory: a few applications to ground, excited and ionized states
Authors: Chattopadhyay, S
Mahapatra, U. S
Chaudhuri, R. K
Keywords: State specific multireference Moller–Plesset perturbation theory;Ground, or excited / ionized states;Spectroscopic constants;Excitation or ionization energy
Issue Date: 5-Jun-2012
Publisher: Elsevier
Citation: Chemical Physics, Vol. 401, pp. 15–26
Abstract: We provide further tests and illustrations of the complete active space based statespecificmultireferenceMøller–Plessetperturbationtheory (SS-MRMPPT) which opens the way for the treatment of dynamic correlations in situations containing significant static correlations also in an accurate, size- extensive and intruder free manner enjoying at the same time a very favorable computational cost. We have investigated various interesting and computationally challenging systems [H2O, H2O+, BeC, MgC, CO+, Be3, benzene, trimethylenemethane and 1,2,3-tridehydrobenzene] in either their ground, or excited/ionizedstates. It is found that SS-MRMPPT calculations provide very encouraging results which can be meaningfully compared with other state-of-the-art theoretical estimates. Present results convincingly indicate that the SS-MRMPPT method is not only successful in portraying situations that warrant MR description but also performs acceptably good in cases where a naive single-reference method is enough which reinforces the claim that the SS-MRMPPT is a very useful and flexible ab initio method.
Description: Restricted Access
URI: http://hdl.handle.net/2248/5741
ISSN: 0301-0104
???metadata.dc.rights???: © Elsevier
???metadata.dc.relation.uri???: http://dx.doi.org/10.1016/j.chemphys.2011.04.011
Appears in Collections:IIAP Publications

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