dc.creator | Angeli, Celestino | es |
dc.creator | Jiménez Calzado, Carmen | es |
dc.creator | Cimiraglia, Renzo | es |
dc.creator | Malrieu, J.P. | es |
dc.date.accessioned | 2016-10-28T10:31:38Z | |
dc.date.available | 2016-10-28T10:31:38Z | |
dc.date.issued | 2006 | |
dc.identifier.citation | Angeli, C., Jiménez Calzado, C., Cimiraglia, R. y Malrieu, J.P. (2006). A convenient decontraction procedure of internally contracted state-specific multireference algorithms. Journal of Chemical Physics, 124 (23), 1-15. | |
dc.identifier.issn | 0021-9606 | es |
dc.identifier.uri | http://hdl.handle.net/11441/48334 | |
dc.description.abstract | Internally contracted state-specific multireference MR algorithms, either perturbative such as
CASPT2 or NEVPT2, or nonperturbative such as contracted MR configuration interaction or MR
coupled cluster, are computationally efficient but they may suffer from the internal contraction of
the wave function in the reference space. The use of a low dimensional multistate model space only
offers limited flexibility and is not always practicable. The present paper suggests a convenient
state-specific procedure to decontract the reference part of the wave function from a series of
state-specific calculations using slightly perturbed zero-order wave functions. The method provides
an orthogonal valence bond reading of the ground state and an effective valence Hamiltonian, the
excited roots of which are shown to be relevant. The orthogonal valence bond functions can be
considered quasidiabatic states and the effective valence Hamiltonian gives therefore the
quasidiabatic energies and the electronic coupling among the quasidiabatic states. The efficiency of
the method is illustrated in two case problems where the dynamical correlation plays a crucial role,
namely, the LiF neutral/ionic avoided crossing and the F2 ground state wave function | es |
dc.format | application/pdf | es |
dc.language.iso | eng | es |
dc.publisher | American Institute of Physics Publising LLC | es |
dc.relation.ispartof | Journal of Chemical Physics, 124 (23), 1-15. | |
dc.rights | Attribution-NonCommercial-NoDerivatives 4.0 Internacional | * |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/4.0/ | * |
dc.title | A convenient decontraction procedure of internally contracted state-specific multireference algorithms | es |
dc.type | info:eu-repo/semantics/article | es |
dcterms.identifier | https://ror.org/03yxnpp24 | |
dc.type.version | info:eu-repo/semantics/publishedVersion | es |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | es |
dc.contributor.affiliation | Universidad de Sevilla. Departamento de Química Física | es |
dc.relation.publisherversion | https://dx.doi.org/10.1063/1.4733974 | es |
dc.identifier.doi | 10.1063/1.4733974 | es |
idus.format.extent | 15 p. | es |
dc.journaltitle | Journal of Chemical Physics | es |
dc.publication.volumen | 124 | es |
dc.publication.issue | 23 | es |
dc.publication.initialPage | 1 | es |
dc.publication.endPage | 15 | es |
dc.identifier.idus | https://idus.us.es/xmlui/handle/11441/48334 | |