Zobrazeno 1 - 10 of 367 pro vyhledávání: '"Jürgen, Gauss"'
2
Hyperfine-resolved spectra of HDS together with a global ro-vibrational analysis
Autor: Mattia Melosso, Ningjing Jiang, Jürgen Gauss, Cristina Puzzarini
Publikováno v: The Journal of Chemical Physics. 158
Despite their chemical simplicity, the spectroscopic investigation of light hydrides, such as hydrogen sulfide, is challenging due to strong hyperfine interactions and/or anomalous centrifugal-distortion effects. Several hydrides have already been de
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::88f612c62d29c68c396b37b8d8f1f5a4
https://doi.org/10.1063/5.0148810
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3
Second-Order CASSCF Algorithm with the Cholesky Decomposition of the Two-Electron Integrals
Autor: Jürgen Gauss, Tommaso Nottoli, Filippo Lipparini
Publikováno v: Journal of Chemical Theory and Computation
In this contribution, we present the implementation of a second-order complete active space–self-consistent field (CASSCF) algorithm in conjunction with the Cholesky decomposition of the two-electron repulsion integrals. The algorithm, called norm-
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::56c8a93f4f6e44e349dedb721345fd9a
https://doi.org/10.1021/acs.jctc.1c00327
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4
Cholesky decomposition of two-electron integrals in quantum-chemical calculations with perturbative or finite magnetic fields using gauge-including atomic orbitals
Autor: Jürgen Gauss, Simon Blaschke, Sophia Burger, Tommaso Nottoli, Filippo Lipparini, Stella Stopkowicz
Publikováno v: Molecular Physics.
A rigorous analysis is carried out concerning the use of Cholesky decomposition (CD) of two-electron integrals in the case of quantum-chemical calculations with finite or perturbative magnetic fields and gauge-including atomic orbitals. We investigat
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fcbfb8c3e7e3879dd0b8a55e9a72b23a
https://doi.org/10.1080/00268976.2022.2101562
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7
The He-H-3(+) complex. II. Infrared predissociation spectrum and energy term diagram
Autor: Thomas Salomon, Stefan Brackertz, Oskar Asvany, Igor Savić, Dieter Gerlich, Michael E. Harding, Filippo Lipparini, Jürgen Gauss, Ad van der Avoird, Stephan Schlemmer
Publikováno v: Journal of Chemical Physics, 156, 1-12
Journal of Chemical Physics, 156, 14, pp. 1-12
The rotationally resolved infrared (IR) spectrum of the He–[Formula: see text] complex has been measured in a cryogenic ion trap experiment at a nominal temperature of 4 K. Predissociation of the stored complex has been invoked by excitation of the
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f22e0427db1bded43f2bbef3ba6eed63
http://hdl.handle.net/2066/252395
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8
The He-H3+ complex. I. Vibration-rotation-tunneling states and transition probabilities
Autor: Michael E. Harding, Filippo Lipparini, Jürgen Gauss, Dieter Gerlich, Stephan Schlemmer, Ad van der Avoird
Publikováno v: Journal of Chemical Physics, 156, 14, pp. 1-11
Journal of Chemical Physics, 156, 1-11
With a He–[Formula: see text] interaction potential obtained from advanced electronic structure calculations, we computed the vibration-rotation-tunneling (VRT) states of this complex for total angular momenta J from 0 to 9, both for the vibrationa
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c4f3e421a365f4aa50629836b1708e19
http://hdl.handle.net/11568/1140090
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9
Wavefunction-Based Electrostatic-Embedding QM/MM Using CFOUR through MiMiC
Autor: Emiliano Ippoliti, Ursula Rothlisberger, Michele Cascella, Till Kirsch, Jógvan Magnus Haugaard Olsen, Viacheslav Bolnykh, Simone Meloni, Jürgen Gauss
Publikováno v: Journal of chemical theory and computation 18(1), 13-24 (2022). doi:10.1021/acs.jctc.1c00878
Kirsch, T, Olsen, J M H, Bolnykh, V, Meloni, S, Ippoliti, E, Rothlisberger, U, Cascella, M & Gauss, J 2022, ' Wavefunction-Based Electrostatic-Embedding QM/MM Using CFOUR through MiMiC ', Journal of Chemical Theory and Computation, vol. 18, no. 1, pp. 13–24 . https://doi.org/10.1021/acs.jctc.1c00878
We present an interface of the wavefunction-based quantum chemical software CFOUR to the multiscale modeling framework MiMiC. Electrostatic embedding of the quantum mechanical (QM) part is achieved by analytic evaluation of one-electron integrals in
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f6e9674c3957f085a24db8a4f6d89ca4
https://hdl.handle.net/2128/32141
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