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dc.contributor.authorFriese, Daniel Henrik
dc.contributor.authorRingholm, Magnus
dc.contributor.authorGao, Bin
dc.contributor.authorRuud, Kenneth
dc.date.accessioned2016-03-09T09:11:43Z
dc.date.available2016-03-09T09:11:43Z
dc.date.issued2015-09-09
dc.description.abstractWe present theory, implementation, and applications of a recursive scheme for the calculation of single residues of response functions that can treat perturbations that affect the basis set. This scheme enables the calculation of nonlinear light absorption properties to arbitrary order for other perturbations than an electric field. We apply this scheme for the first treatment of two-photon circular dichroism (TPCD) using London orbitals at the Hartree–Fock level of theory. In general, TPCD calculations suffer from the problem of origin dependence, which has so far been solved by using the velocity gauge for the electric dipole operator. This work now enables comparison of results from London orbital and velocity gauge based TPCD calculations. We find that the results from the two approaches both exhibit strong basis set dependence but that they are very similar with respect to their basis set convergence.en_US
dc.descriptionAccepted manuscript version. Published version at <a href=http://doi.org/10.1021/acs.jctc.5b00646>http://doi.org/10.1021/acs.jctc.5b00646</a>.en_US
dc.identifier.citationJournal of Chemical Theory and Computation 2015, 11(10):4814-4824en_US
dc.identifier.cristinIDFRIDAID 1310334
dc.identifier.doi10.1021/acs.jctc.5b00646
dc.identifier.issn1549-9626
dc.identifier.urihttps://hdl.handle.net/10037/8792
dc.identifier.urnURN:NBN:no-uit_munin_8360
dc.language.isoengen_US
dc.publisherAmerican Chemical Societyen_US
dc.relation.projectIDEU: 279619en_US
dc.relation.projectIDNotur/NorStore: NN4654Ken_US
dc.relation.projectIDNorges forskningsråd: 179568en_US
dc.rights.accessRightsopenAccess
dc.subjectVDP::Matematikk og Naturvitenskap: 400::Kjemi: 440en_US
dc.titleOpen-Ended Recursive Calculation of Single Residues of Response Functions for Perturbation-Dependent Basis Setsen_US
dc.typeJournal articleen_US
dc.typeTidsskriftartikkelen_US
dc.typePeer revieweden_US


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