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Iterative universal state selective correction for the Brillouin-Wigner multireference coupled-cluster theory.
Banik S, Ravichandran L, Brabec J, Hubač I, Kowalski K, Pittner J. Banik S, et al. Among authors: brabec j. J Chem Phys. 2015 Mar 21;142(11):114106. doi: 10.1063/1.4914311. J Chem Phys. 2015. PMID: 25796230
As a further development of the previously introduced a posteriori Universal State-Selective (USS) corrections [K. Kowalski, J. Chem. Phys. 134, 194107 (2011); J. Brabec et al., ibid. 136, 124102 (2012)], we suggest an iterative form of the USS correction by …
As a further development of the previously introduced a posteriori Universal State-Selective (USS) corrections [K. Kowalski, J. Chem. …
Parallel Implementation of Multireference Coupled-Cluster Theories Based on the Reference-Level Parallelism.
Brabec J, Pittner J, van Dam HJ, Aprà E, Kowalski K. Brabec J, et al. J Chem Theory Comput. 2012 Feb 14;8(2):487-97. doi: 10.1021/ct200809m. Epub 2012 Feb 1. J Chem Theory Comput. 2012. PMID: 26596599
A novel algorithm for implementing a general type of multireference coupled-cluster (MRCC) theory based on the Jeziorski-Monkhorst exponential ansatz [Jeziorski, B.; Monkhorst, H. J. Phys. Rev. A1981, 24, 1668] is introduced. The proposed algorithm utilizes processor group …
A novel algorithm for implementing a general type of multireference coupled-cluster (MRCC) theory based on the Jeziorski-Monkhorst exponenti …
Perturbative universal state-selective correction for state-specific multi-reference coupled cluster methods.
Brabec J, Banik S, Kowalski K, Pittner J. Brabec J, et al. J Chem Phys. 2016 Oct 28;145(16):164106. doi: 10.1063/1.4965826. J Chem Phys. 2016. PMID: 27802607
In this work, we report an extension of our previous development of the universal state-selective (USS) multireference coupled-cluster (MRCC) formalism. It was shown [Brabec et al., J. Chem. Phys. 136, 124102 (2012)] and [Banik et al., J. ...
In this work, we report an extension of our previous development of the universal state-selective (USS) multireference coupled-cluster (MRCC …
100 results