Mihály Kállay
Mihály Kállay
Associate Professor of Chemistry, Budapest University of Technology and Economics
No verified email
Title
Cited by
Cited by
Year
Higher excitations in coupled-cluster theory
M Kállay, PR Surján
The Journal of Chemical Physics 115 (7), 2945-2954, 2001
6372001
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
6362004
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
4592004
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), 064108, 2006
2982006
Approximate treatment of higher excitations in coupled-cluster theory
M Kállay, J Gauss
The Journal of chemical physics 123 (21), 214105, 2005
2952005
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
2932004
Coupled-cluster methods including noniterative corrections for quadruple excitations
YJ Bomble, JF Stanton, M Kállay, J Gauss
The Journal of chemical physics 123 (5), 054101, 2005
2912005
A general state-selective multireference coupled-cluster algorithm
M Kállay, PG Szalay, PR Surján
The Journal of chemical physics 117 (3), 980-990, 2002
2522002
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), 094105, 2013
2512013
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), 044108, 2006
2142006
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), 144111, 2006
1782006
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
1752004
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
1652016
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
1642004
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
1542003
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
1522005
Computing coupled-cluster wave functions with arbitrary excitations
M Kállay, PR Surján
The Journal of Chemical Physics 113 (4), 1359-1365, 2000
1482000
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), 104111, 2011
1322011
Full implementation and benchmark studies of Mukherjee’s state-specific multireference coupled-cluster ansatz
S Das, D Mukherjee, M Kállay
The Journal of chemical physics 132 (7), 074103, 2010
1282010
The barrier height of the reaction revisited: Coupled-cluster and multireference configuration-interaction benchmark calculations
HJ Werner, M Kállay, J Gauss
The Journal of chemical physics 128 (3), 034305, 2008
1112008
The system can't perform the operation now. Try again later.
Articles 1–20