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Open-Ended Recursive Calculation of Single Residues of Response Functions for Perturbation-Dependent Basis Sets

Permanent lenke
https://hdl.handle.net/10037/8792
DOI
https://doi.org/10.1021/acs.jctc.5b00646
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article.pdf (561.6Kb)
accepted manuscript version (PDF)
Dato
2015-09-09
Type
Journal article
Tidsskriftartikkel
Peer reviewed

Forfatter
Friese, Daniel Henrik; Ringholm, Magnus; Gao, Bin; Ruud, Kenneth
Sammendrag
We 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.
Beskrivelse
Accepted manuscript version. Published version at http://doi.org/10.1021/acs.jctc.5b00646.
Forlag
American Chemical Society
Sitering
Journal of Chemical Theory and Computation 2015, 11(10):4814-4824
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