dc.creator | Maynau, Daniel | es |
dc.creator | Evangelisti, Stefano | es |
dc.creator | Guihéry, Nathalie | es |
dc.creator | Jiménez Calzado, Carmen | es |
dc.creator | Malrieu, J.P. | es |
dc.date.accessioned | 2016-10-28T10:28:02Z | |
dc.date.available | 2016-10-28T10:28:02Z | |
dc.date.issued | 2002 | |
dc.identifier.citation | Maynau, D., Evangelisti, ., Guihéry, N., Jiménez Calzado, C. y Malrieu, J.P. (2002). Direct generation of local orbitals for multireference treatment and subsequent uses for the calculation of the correlation energy. Journal of Chemical Physics, 116 (23), 10060-10068. | |
dc.identifier.issn | 0021-9606 | es |
dc.identifier.uri | http://hdl.handle.net/11441/48331 | |
dc.description.abstract | We present a method that uses the one-particle density matrix to generate directly localized orbitals
dedicated to multireference wave functions. On one hand, it is shown that the definition of local
orbitals making possible physically justified truncations of the CAS ~complete active space! is
particularly adequate for the treatment of multireference problems. On the other hand, as it will be
shown in the case of bond breaking, the control of the spatial location of the active orbitals may
permit description of the desired physics with a smaller number of active orbitals than when starting
from canonical molecular orbitals. The subsequent calculation of the dynamical correlation energy
can be achieved with a lower computational effort either due to this reduction of the active space,
or by truncation of the CAS to a shorter set of references. The ground- and excited-state energies are
very close to the current complete active space self-consistent field ones and several examples of
multireference singles and doubles calculations illustrate the interest of the procedure | 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, 116 (23), 10060-10068. | |
dc.rights | Attribution-NonCommercial-NoDerivatives 4.0 Internacional | * |
dc.rights | Attribution-NonCommercial-NoDerivatives 4.0 Internacional | * |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/4.0/ | * |
dc.title | Direct generation of local orbitals for multireference treatment and subsequent uses for the calculation of the correlation energy | 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/10.1063/1.1476312 | es |
dc.identifier.doi | 10.1063/1.1476312 | es |
idus.format.extent | 9 p. | es |
dc.journaltitle | Journal of Chemical Physics | es |
dc.publication.volumen | 116 | es |
dc.publication.issue | 23 | es |
dc.publication.initialPage | 10060 | es |
dc.publication.endPage | 10068 | es |
dc.identifier.idus | https://idus.us.es/xmlui/handle/11441/48331 | |