Werner Győrffy
Werner Győrffy
former postdoctoral researcher, Institut für Theoretische Chemie, Universität Stuttgart
Verifierad e-postadress på theochem.uni-stuttgart.de - Startsida
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MOLPRO, version 2012.1, a package of ab initio programs
HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ...
See http://www. molpro. net, 2012
3432012
Communication: Extended multi-state complete active space second-order perturbation theory: Energy and nuclear gradients
T Shiozaki, W Győrffy, P Celani, HJ Werner
The Journal of chemical physics 135 (8), 081106, 2011
2702011
MOLPRO, version 2015.1, a package of ab initio programs
HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ...
University of Cardiff Chemistry Consultants (UC3): Cardiff, Wales, UK, 2015
1862015
MOLPRO, version 2015.1, a package of ab initio programs, 2015
HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ...
Google Scholar There is no corresponding record for this reference, 2017
952017
Analytical energy gradients for second-order multireference perturbation theory using density fitting
W Győrffy, T Shiozaki, G Knizia, HJ Werner
The Journal of chemical physics 138 (10), 104104, 2013
792013
Enumeration of the conformers of unbranched aliphatic alkanes
G Tasi, F Mizukami, I Pálinkó, J Csontos, W Győrffy, P Nair, K Maeda, ...
The Journal of Physical Chemistry A 102 (39), 7698-7703, 1998
571998
MOLPRO, version 2012.1, a package of ab initio programs, 2012; see http://www. molpro. net
HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ...
Google Scholar There is no corresponding record for this reference, 2016
522016
MOLPRO, version 2019.2, a package of ab initio programs
HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ...
Cardiff, UK, 2019
412019
MOLPRO, version 2015.1
HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ...
A Package of ab initio Programs, 2015
392015
Monte Carlo configuration interaction predictions for the electronic spectra of Ne, CH2, C2, N2, and H2O compared to full configuration interaction calculations.
W Gyorffy, RJ Bartlett, JC Greer
The Journal of chemical physics 129 (6), 064103-064103, 2008
302008
Quantum algebraic–combinatoric study of the conformational properties of n-alkanes. II
G Tasi, F Mizukami, J Csontos, W Győrffy, I Pálinkó
Journal of Mathematical Chemistry 27 (3), 191-199, 2000
292000
Vibrational absorption spectra calculated from vibrational configuration interaction response theory using the Lanczos method
P Seidler, MB Hansen, W Győrffy, D Toffoli, O Christiansen
The Journal of chemical physics 132 (16), 164105, 2010
282010
MOLPRO, version 2015.1, a package of ab initio programs. 2015; see http://www. molpro. net
HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ...
Google Scholar There is no corresponding record for this reference, 0
23
MOLPRO, version 2019.2, a package of ab initio programs, 2019
HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ...
Google Scholar There is no corresponding record for this reference, 2020
182020
Solving the eigenvalue equations of correlated vibrational structure methods: Preconditioning and targeting strategies
W Győrffy, P Seidler, O Christiansen
The Journal of chemical physics 131 (2), 024108, 2009
182009
Use of reversed-phase liquid chromatography for determining the lipophilicity of α-aryl-N-cyclopropylnitrones
GT Balogh, Z Szántó, E Forrai, W Győrffy, A Lopata
Journal of pharmaceutical and biomedical analysis 39 (5), 1057-1062, 2005
182005
Analytical energy gradients for explicitly correlated wave functions. I. Explicitly correlated second-order Møller-Plesset perturbation theory
W Győrffy, G Knizia, HJ Werner
The Journal of chemical physics 147 (21), 214101, 2017
142017
MidasCpp (molecular interactions, dynamics and simulation chemistry program package in C++)
O Christiansen, IH Godtliebsen, EM Gras, W Győrffy, MB Hansen, ...
University of Aarhus, www. chem. au. dk/midas, 2016
142016
MidasCpp (Molecular Interactions, Dynamics and Simulation Chemistry Program Package in C++), University of Aarhus, 2016
O Christiansen, IH Godtliebsen, EM Gras, W Győrffy, MB Hansen, ...
14
Analytical energy gradients for explicitly correlated wave functions. II. Explicitly correlated coupled cluster singles and doubles with perturbative triples corrections: CCSD …
W Győrffy, HJ Werner
The Journal of chemical physics 148 (11), 114104, 2018
132018
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Artiklar 1–20