Péter G. Szalay

HEAT: High accuracy extrapolated <i>ab initio</i> thermochemistry

Attila Tajti, Péter G. Szalay, Attila G. Császár et al. · The Journal of Chemical Physics · 2004 · 789 citations · Full text

Thermodynamic Modelling, High Accuracy, Chemical Bonds +12

Coupled-cluster techniques for computational chemistry: The <scp>CFOUR</scp> program package

Devin A. Matthews, Lan Cheng, Michael E. Harding et al. · The Journal of Chemical Physics · 2020 · 667 citations · Full text

Cluster Science, Cfour Program System, High-level Coupled-cluster Theory +13

Multi-reference averaged quadratic coupled-cluster method: a size-extensive modification of multi-reference CI

Péter G. Szalay, Rodney J. Bartlett · Chemical Physics Letters · 1993 · 456 citations

Numerical Analysis, Cluster Computing, Multi-reference Ci +5

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 CI and parallel CI density

Hans Lischka, Ron Shepard, Russell M. Pitzer et al. · Physical Chemistry Chemical Physics · 2001 · 429 citations

Engineering, Spin Systems, Magnetic Resonance +20

High-accuracy extrapolated <i>ab initio</i> thermochemistry. II. Minor improvements to the protocol and a vital simplification

Yannick J. Bomble, Mihály Kállay, Christine Michauk et al. · The Journal of Chemical Physics · 2006 · 361 citations