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dc.contributor.authorJagau, TC
dc.contributor.authorGauss, J
dc.contributor.authorRuud, Kenneth
dc.date.accessioned2014-03-18T08:49:15Z
dc.date.available2014-03-18T08:49:15Z
dc.date.issued2013
dc.description.abstractThe general theory required for the calculation of analytic third energy derivatives at the coupled-cluster level of theory is presented and connected to preceding special formulations for hyperpolarizabilities and polarizability gradients. Based on our theory, we have implemented a scheme for calculating the dipole Hessian matrix in a fully analytical manner within the coupled-cluster singles and doubles approximation. The dipole Hessian matrix is the second geometrical derivative of the dipole moment and thus a third derivative of the energy. It plays a crucial role in IR spectroscopy when taking into account anharmonic effects and is also essential for computing vibrational corrections to dipole moments. The superior accuracy of the analytic evaluation of third energy derivatives as compared to numerical differentiation schemes is demonstrated in some pilot calculations.en
dc.identifier.citationJournal of Chemical Physics 139(2013) nr. 15en
dc.identifier.cristinIDFRIDAID 1093344
dc.identifier.doihttp://dx.doi.org/10.1063/1.4824715
dc.identifier.issn0021-9606
dc.identifier.urihttps://hdl.handle.net/10037/5949
dc.identifier.urnURN:NBN:no-uit_munin_5639
dc.language.isoengen
dc.publisherAmerican Institute of Physics (AIP)en
dc.rights.accessRightsopenAccess
dc.subjectVDP::Mathematics and natural science: 400::Chemistry: 440::Theoretical chemistry, quantum chemistry: 444en
dc.subjectVDP::Matematikk og Naturvitenskap: 400::Kjemi: 440::Teoretisk kjemi, kvantekjemi: 444en
dc.titleAnalytic evaluation of the dipole Hessian matrix in coupled-cluster theoryen
dc.typeJournal articleen
dc.typeTidsskriftartikkelen
dc.typePeer revieweden


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