Magnetic circular dichroism spectra from resonant and damped coupled cluster response theory

Autor: Faber, Rasmus, Ghidinelli, Simone, Hättig, Christof, Coriani, Sonia

A computational expression for the Faraday A term of magnetic circular dichroism (MCD) is derived within coupled cluster response theory and alternative computational expressions for the B term are discussed. Moreover, an approach to compute the (tem

Externí odkaz: http://arxiv.org/abs/2005.06190

Spin adapted implementation of EOM-CCSD for triplet excited states: Probing intersystem crossings of acetylacetone at the carbon and oxygen K-edges.

Autor: Faber, Rasmus, Kjønstad, Eirik F., Koch, Henrik, Coriani, Sonia

Publikováno v: Journal of Chemical Physics; 10/14/2019, Vol. 151 Issue 14, pN.PAG-N.PAG, 10p, 1 Diagram, 2 Charts, 2 Graphs

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Benchmarking correlated methods for frequency dependent polarizabilities: aromatic molecules with the CC3, CCSD, CC2 and SOPPA methods

Autor: Jørgensen, Maria West, Faber, Rasmus, Ligabue, Andrea, Sauer, Stephan P. A.

Publikováno v: Jørgensen, M W, Faber, R, Ligabue, A & Sauer, S P A 2019, ' Benchmarking correlated methods for frequency dependent polarizabilities: aromatic molecules with the CC3, CCSD, CC2 and SOPPA methods ', Grand Challenges for Theoretical Chemistry, Helsingør, Denmark, 19/08/2019-21/08/2019 .

A benchmark of dierent correlated second-order methods for frequency dependent polarizabilities has been carried out. For the benchmark a set of 15 (hetero-)aromatic medium sized molecules has been optimized at MP2/6-31G(d) level. For the rst time CC

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od______2751::38538ee5d155b22b885cf7ac12d566b2
https://curis.ku.dk/ws/files/225798001/maria_j_rgensen.pdf