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The last 5 uploaded publications
A Local Pair Natural Orbital-Based Multireference Mukherjee’s Coupled Cluster Method
Ondřej Demel, Jiřı́ Pittner, Frank Neese (2015). A Local Pair Natural Orbital-Based Multireference Mukherjee’s Coupled Cluster Method. Journal of Chemical Theory and Computation, 11(7), pp. 3104-3114, DOI: 10.1021/acs.jctc.5b00334.
Article169 days agoCommunication: Multireference equation of motion coupled cluster: A transform and diagonalize approach to electronic structure
Marcel Nooijen, Ondřej Demel, Dipayan Datta, Liguo Kong, K. R. Shamasundar, Victor F. Lotrich, Lee Huntington, Frank Neese (2014). Communication: Multireference equation of motion coupled cluster: A transform and diagonalize approach to electronic structure. The Journal of Chemical Physics, 140(8), DOI: 10.1063/1.4866795.
Article169 days agoDomain-Based Local Pair Natural Orbital Version of Mukherjee’s State-Specific Coupled Cluster Method
Jiří Brabec, Jakub Lang, Masaaki Saitow, Jiřı́ Pittner, Frank Neese, Ondřej Demel (2018). Domain-Based Local Pair Natural Orbital Version of Mukherjee’s State-Specific Coupled Cluster Method. Journal of Chemical Theory and Computation, 14(3), pp. 1370-1382, DOI: 10.1021/acs.jctc.7b01184.
Article169 days agoPerturbative triples correction to domain-based local pair natural orbital variants of Mukherjee's state specific coupled cluster method
Jakub Lang, Jiří Brabec, Masaaki Saitow, Jiřı́ Pittner, Frank Neese, Ondřej Demel (2019). Perturbative triples correction to domain-based local pair natural orbital variants of Mukherjee's state specific coupled cluster method. Physical Chemistry Chemical Physics, 21(9), pp. 5022-5038, DOI: 10.1039/c8cp03577f.
Article169 days ago