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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 |
Appears in Collections: | IIAP Publications |
Files in This Item:
File | Description | Size | Format | |
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State specific multireference.pdf Restricted Access | Restricted Access | 428.32 kB | Adobe PDF | View/Open Request a copy |
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