Péter G. Szalay
Péter G. Szalay
Professor of Chemistry, ELTE Eötvös Loránd University
Потвърден имейл адрес: chem.elte.hu - Начална страница
HEAT: High accuracy extrapolated ab initio thermochemistry
A Tajti, PG Szalay, AG Császár, M Kállay, J Gauss, EF Valeev, ...
The Journal of chemical physics 121 (23), 11599-11613, 2004
Multiconfiguration self-consistent field and multireference configuration interaction methods and applications
PG Szalay, T Muller, G Gidofalvi, H Lischka, R Shepard
Chemical reviews 112 (1), 108-181, 2012
Multi-reference averaged quadratic coupled-cluster method: a size-extensive modification of multi-reference CI
PG Szalay, RJ Bartlett
Chemical physics letters 214 (5), 481-488, 1993
High-level multireference methods in the quantum-chemistry program system COLUMBUS: Analytic MR-CISD and MR-AQCC gradients and MR-AQCC-LRT for excited states, GUGA spin–orbit …
H Lischka, R Shepard, RM Pitzer, I Shavitt, M Dallos, T Müller, PG Szalay, ...
Physical Chemistry Chemical Physics 3 (5), 664-673, 2001
A progress report on the status of the COLUMBUS MRCI program system
R Shepard, I Shavitt, RM Pitzer, DC Comeau, M Pepper, H Lischka, ...
International Journal of Quantum Chemistry 34 (S22), 149-165, 1988
Coupled-cluster techniques for computational chemistry: The CFOUR program package
DA Matthews, L Cheng, ME Harding, F Lipparini, S Stopkowicz, TC Jagau, ...
The Journal of Chemical Physics 152 (21), 2020
High-accuracy extrapolated ab initio thermochemistry. II. Minor improvements to the protocol and a vital simplification
YJ Bomble, J Vázquez, M Kállay, C Michauk, PG Szalay, AG Császár, ...
The Journal of chemical physics 125 (6), 2006
Multireference approaches for excited states of molecules
H Lischka, D Nachtigallova, AJA Aquino, PG Szalay, F Plasser, ...
Chemical reviews 118 (15), 7293-7361, 2018
CFOUR, Coupled-Cluster techniques for Computational Chemistry, a quantum-chemical program package
JF Stanton, J Gauss, L Cheng, ME Harding, DA Matthews, PG Szalay, ...
With contributions from AA Auer, RJ Bartlett, U. Benedikt, C. Berger, DE …, 2019
IUPAC critical evaluation of thermochemical properties of selected radicals. Part I
B Ruscic, JE Boggs, A Burcat, AG Császár, J Demaison, R Janoschek, ...
Journal of physical and chemical reference data 34 (2), 573-656, 2005
Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. I. Formalism
H Lischka, M Dallos, PG Szalay, DR Yarkony, R Shepard
The Journal of chemical physics 120 (16), 7322-7329, 2004
A general state-selective multireference coupled-cluster algorithm
M Kállay, PG Szalay, PR Surján
The Journal of chemical physics 117 (3), 980-990, 2002
Approximately extensive modifications of the multireference configuration interaction method: A theoretical and practical analysis
PG Szalay, RJ Bartlett
The Journal of chemical physics 103 (9), 3600-3612, 1995
Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. II. Minima on the crossing seam: Formaldehyde and the photodimerization of ethylene
M Dallos, H Lischka, R Shepard, DR Yarkony, PG Szalay
The Journal of chemical physics 120 (16), 7330-7339, 2004
A general multireference configuration interaction gradient program
R Shepard, H Lischka, PG Szalay, T Kovar, M Ernzerhof
The Journal of chemical physics 96 (3), 2085-2098, 1992
Analytic calculation of the diagonal Born-Oppenheimer correction within configuration-interaction and coupled-cluster theory
J Gauss, A Tajti, M Kállay, JF Stanton, PG Szalay
The Journal of chemical physics 125 (14), 2006
Columbus—a program system for advanced multireference theory calculations
H Lischka, T Müller, PG Szalay, I Shavitt, RM Pitzer, R Shepard
Wiley Interdisciplinary Reviews: Computational Molecular Science 1 (2), 191-199, 2011
Analytic first derivatives for general coupled-cluster and configuration interaction models
M Kállay, J Gauss, PG Szalay
The Journal of chemical physics 119 (6), 2991-3004, 2003
JF Stanton, J Gauss, ME Harding, PG Szalay, AA Auer, RJ Bartlett, ...
A quantum chemical program package, 8131-8191, 2016
Decomposition modes of dioxirane, methyldioxirane and dimethyldioxirane—A CCSD (T), MR-AQCC and DFT investigation
D Cremer, E Kraka, PG Szalay
Chemical physics letters 292 (1-2), 97-109, 1998
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