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Mihály Kállay
Mihály Kállay
Associate Professor of Chemistry, Budapest University of Technology and Economics
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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
8492004
Higher excitations in coupled-cluster theory
M Kállay, PR Surján
The Journal of chemical physics 115 (7), 2945-2954, 2001
7662001
W3 theory: Robust computational thermochemistry in the kJ/mol accuracy range
AD Boese, M Oren, O Atasoylu, JML Martin, M Kállay, J Gauss
The Journal of chemical physics 120 (9), 4129-4141, 2004
5422004
Coupled-cluster methods including noniterative corrections for quadruple excitations
YJ Bomble, JF Stanton, M Kállay, J Gauss
The Journal of chemical physics 123 (5), 2005
4262005
Approximate treatment of higher excitations in coupled-cluster theory
M Kállay, J Gauss
The Journal of chemical physics 123 (21), 2005
4152005
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
3872006
Calculation of excited-state properties using general coupled-cluster and configuration-interaction models
M Kállay, J Gauss
The Journal of chemical physics 121 (19), 9257-9269, 2004
3772004
An efficient linear-scaling CCSD (T) method based on local natural orbitals
Z Rolik, L Szegedy, I Ladjánszki, B Ladóczki, M Kállay
The Journal of chemical physics 139 (9), 2013
3422013
The MRCC program system: Accurate quantum chemistry from water to proteins
M Kállay, PR Nagy, D Mester, Z Rolik, G Samu, J Csontos, J Csóka, ...
The Journal of chemical physics 152 (7), 2020
3002020
A general state-selective multireference coupled-cluster algorithm
M Kállay, PG Szalay, PR Surján
The Journal of chemical physics 117 (3), 980-990, 2002
2802002
Basis-set extrapolation techniques for the accurate calculation of molecular equilibrium geometries using coupled-cluster theory
M Heckert, M Kállay, DP Tew, W Klopper, J Gauss
The Journal of chemical physics 125 (4), 2006
2752006
MRCC, a quantum chemical program suite
M Kállay, Z Rolik, J Csontos, I Ladjánszki, L Szegedy, B Ladóczki, ...
URL: http://www. mrcc. hu, accessed August 26th 56, 2016
2572016
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
2242006
State-of-the-art density matrix renormalization group and coupled cluster theory studies of the nitrogen binding curve
GKL Chan, M Kállay, J Gauss
The Journal of chemical physics 121 (13), 6110-6116, 2004
2182004
Molecular equilibrium geometries based on coupled-cluster calculations including quadruple excitations
M Heckert, MÁ KÁllay, J Gauss
Molecular Physics 103 (15-16), 2109-2115, 2005
2022005
Analytic second derivatives for general coupled-cluster and configuration-interaction models
M Kállay, J Gauss
The Journal of chemical physics 120 (15), 6841-6848, 2004
1972004
A general-order local coupled-cluster method based on the cluster-in-molecule approach
Z Rolik, M Kállay
The Journal of chemical physics 135 (10), 2011
1952011
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
1922003
Approximate treatment of higher excitations in coupled-cluster theory. II. Extension to general single-determinant reference functions and improved approaches for the canonical …
M Kállay, J Gauss
The Journal of chemical physics 129 (14), 2008
1652008
Computing coupled-cluster wave functions with arbitrary excitations
M Kállay, PR Surján
The Journal of Chemical Physics 113 (4), 1359-1365, 2000
1602000
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Articles 1–20