This feature article discusses some selected aspects in the field of vibrational structure calcula- tions based on vibrational self-consistent field, VSCF, and vibrational configuration interaction, VCI, the- ory. As the quality of such calculations depends strongly on the accuracy of the underlying multi- dimensional potential energy surface, PES, some techniques will be discussed to establish high-quality PESs in a fully automated manner. As an alternative to VCI theory multiconfiguration self-consistent field, VMCSCF, theory and in particular specific aspects concerning the integral evaluation relevant to both approaches will also be presented. Further aspects concern the efficient calculation of infrared inten- sities and Franck-Condon factors in vibronic transitions.
%0 Journal Article
%1 ISI:000313405600002
%A Oschetzki, Dominik
%A Neff, Michael
%A Meier, Patrick
%A Pfeiffer, Florian
%A Rauhut, Guntram
%D 2012
%J Croat. Chem. Acta
%K chemie imported from:alexanderdenzel rauhut theoretische stuttgart theochem
%N 4
%P 379–390
%R 10.5562/cca2149
%T Selected Aspects Concerning the Efficient Calculation of Vibrational Spectra beyond the Harmonic Approximation
%U http://dx.doi.org/10.5562/cca2149
%V 85
%X This feature article discusses some selected aspects in the field of vibrational structure calcula- tions based on vibrational self-consistent field, VSCF, and vibrational configuration interaction, VCI, the- ory. As the quality of such calculations depends strongly on the accuracy of the underlying multi- dimensional potential energy surface, PES, some techniques will be discussed to establish high-quality PESs in a fully automated manner. As an alternative to VCI theory multiconfiguration self-consistent field, VMCSCF, theory and in particular specific aspects concerning the integral evaluation relevant to both approaches will also be presented. Further aspects concern the efficient calculation of infrared inten- sities and Franck-Condon factors in vibronic transitions.
@article{ISI:000313405600002,
abstract = {This feature article discusses some selected aspects in the field of vibrational structure calcula- tions based on vibrational self-consistent field, VSCF, and vibrational configuration interaction, VCI, the- ory. As the quality of such calculations depends strongly on the accuracy of the underlying multi- dimensional potential energy surface, PES, some techniques will be discussed to establish high-quality PESs in a fully automated manner. As an alternative to VCI theory multiconfiguration self-consistent field, VMCSCF, theory and in particular specific aspects concerning the integral evaluation relevant to both approaches will also be presented. Further aspects concern the efficient calculation of infrared inten- sities and Franck-Condon factors in vibronic transitions.},
added-at = {2019-02-15T17:47:55.000+0100},
author = {Oschetzki, Dominik and Neff, Michael and Meier, Patrick and Pfeiffer, Florian and Rauhut, Guntram},
biburl = {https://puma.ub.uni-stuttgart.de/bibtex/241a005944e3a57477476338de5908008/theochem},
doi = {10.5562/cca2149},
interhash = {564cff8cea320a8b1c7cba26d0eac8cd},
intrahash = {41a005944e3a57477476338de5908008},
issn = {00111643},
journal = {Croat. Chem. Acta},
keywords = {chemie imported from:alexanderdenzel rauhut theoretische stuttgart theochem},
number = 4,
pages = {379–390},
timestamp = {2019-02-15T16:47:55.000+0100},
title = {{Selected Aspects Concerning the Efficient Calculation of Vibrational Spectra beyond the Harmonic Approximation}},
url = {http://dx.doi.org/10.5562/cca2149},
volume = 85,
year = 2012
}