dc.contributor.author |
Chattopadhyay, S |
|
dc.contributor.author |
Mahapatra, U. S |
|
dc.contributor.author |
Chaudhuri, R. K |
|
dc.date.accessioned |
2012-03-27T10:28:24Z |
|
dc.date.available |
2012-03-27T10:28:24Z |
|
dc.date.issued |
2012-06-05 |
|
dc.identifier.citation |
Chemical Physics, Vol. 401, pp. 15–26 |
en |
dc.identifier.issn |
0301-0104 |
|
dc.identifier.uri |
http://hdl.handle.net/2248/5741 |
|
dc.description |
Restricted Access |
en |
dc.description.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. |
en |
dc.language.iso |
en |
en |
dc.publisher |
Elsevier |
en |
dc.relation.uri |
http://dx.doi.org/10.1016/j.chemphys.2011.04.011 |
en |
dc.rights |
© Elsevier |
en |
dc.subject |
State specific multireference Moller–Plesset perturbation theory |
en |
dc.subject |
Ground, or excited / ionized states |
en |
dc.subject |
Spectroscopic constants |
en |
dc.subject |
Excitation or ionization energy |
en |
dc.title |
State specific multireference moller–plesset perturbation theory: a few applications to ground, excited and ionized states |
en |
dc.type |
Article |
en |