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pro vyhledávání: '"Myhre, Rolf H."'
We present an efficient implementation of the equation of motion oscillator strengths for the closed-shell multilevel coupled cluster singles and doubles with perturbative triples method (MLCC3) in the electronic structure program eT. The orbital spa
Externí odkaz:
http://arxiv.org/abs/2202.08612
Autor:
Wolf, Thomas J. A., Paul, Alexander C., Folkestad, Sarai D., Myhre, Rolf H., Cryan, James P., Berrah, Nora, Bucksbaum, Phil H., Coriani, Sonia, Coslovich, Giacomo, Feifel, Raimund, Martinez, Todd J., Moeller, Stefan P., Mucke, Melanie, Obaid, Razib, Plekan, Oksana, Squibb, Richard J., Koch, Henrik, Gühr, Markus
We present the first investigation of excited state dynamics by resonant Auger-Meitner spectroscopy (also known as resonant Auger spectroscopy) using the nucleobase thymine as an example. Thymine is photoexcited in the UV and probed with X-ray photon
Externí odkaz:
http://arxiv.org/abs/2009.14355
We present a new and efficient implementation of the closed shell coupled cluster singles and doubles with perturbative triples method (CC3) in the electronic structure program $e^T$. Asymptotically, a ground state calculation has an iterative cost o
Externí odkaz:
http://arxiv.org/abs/2007.01088
Autor:
Folkestad, Sarai D., Kjønstad, Eirik F., Myhre, Rolf H., Andersen, Josefine H., Balbi, Alice, Coriani, Sonia, Giovannini, Tommaso, Goletto, Linda, Haugland, Tor S., Hutcheson, Anders, Høyvik, Ida-Marie, Moitra, Torsha, Paul, Alexander C., Scavino, Marco, Skeidsvoll, Andreas S., Tveten, Åsmund H., Koch, Henrik
The eT program is an open source electronic structure package with emphasis on coupled cluster and multilevel methods. It includes efficient spin adapted implementations of ground and excited singlet states, as well as equation of motion oscillator s
Externí odkaz:
http://arxiv.org/abs/2002.05631
Autor:
Carbone, Johanna P., Cheng, Lan, Myhre, Rolf H., Matthews, Devin, Koch, Henrik, Coriani, Sonia
An extensive analysis has been carried out of the performance of standard families of basis sets with the hierarchy of coupled cluster methods CC2, CCSD, CC3 and CCSDT in computing selected Oxygen, Carbon and Nitrogen K-edge (vertical) core excitatio
Externí odkaz:
http://arxiv.org/abs/1908.03635
Autor:
Myhre, Rolf H.
Publikováno v:
The Journal of Chemical Physics, 148, 9, 094110, 2018
Coupled cluster (CC) methods are among the most accurate methods in quantum chemistry. However, the standard CC linear response formulation is not gauge invariant resulting in errors when modelling properties like optical rotation and electron circul
Externí odkaz:
http://arxiv.org/abs/1711.10285
We derive the crossing conditions at conical intersections between electronic states in coupled cluster theory, and show that if the coupled cluster Jacobian matrix is nondefective, two (three) independent conditions are correctly placed on the nucle
Externí odkaz:
http://arxiv.org/abs/1708.01252
Publikováno v:
In International Journal of Mass Spectrometry January 2019 435:129-135
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