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The last 5 uploaded publications
Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory
Dimitrios G. Liakos, Manuel Sparta, Manoj K. Kesharwani, Jan M. L. Martin, Frank Neese (2015). Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory. Journal of Chemical Theory and Computation, 11(4), pp. 1525-1539, DOI: 10.1021/ct501129s.
Article174 days agoEfficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis
Frank Neese, Andreas Hansen, Dimitrios G. Liakos (2009). Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis. The Journal of Chemical Physics, 131(6), DOI: 10.1063/1.3173827.
Article174 days agoCommunication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)]
Yang Guo, Christoph Riplinger, Ute Becker, Dimitrios G. Liakos, Yury Minenkov, Luigi Cavallo, Frank Neese (2018). Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)]. The Journal of Chemical Physics, 148(1), DOI: 10.1063/1.5011798.
Article174 days agoIs It Possible To Obtain Coupled Cluster Quality Energies at near Density Functional Theory Cost? Domain-Based Local Pair Natural Orbital Coupled Cluster vs Modern Density Functional Theory
Dimitrios G. Liakos, Frank Neese (2015). Is It Possible To Obtain Coupled Cluster Quality Energies at near Density Functional Theory Cost? Domain-Based Local Pair Natural Orbital Coupled Cluster vs Modern Density Functional Theory. Journal of Chemical Theory and Computation, 11(9), pp. 4054-4063, DOI: 10.1021/acs.jctc.5b00359.
Article174 days agoComprehensive Benchmark Results for the Domain Based Local Pair Natural Orbital Coupled Cluster Method (DLPNO-CCSD(T)) for Closed- and Open-Shell Systems
Dimitrios G. Liakos, Yang Guo, Frank Neese (2019). Comprehensive Benchmark Results for the Domain Based Local Pair Natural Orbital Coupled Cluster Method (DLPNO-CCSD(T)) for Closed- and Open-Shell Systems. The Journal of Physical Chemistry A, 124(1), pp. 90-100, DOI: 10.1021/acs.jpca.9b05734.
Article169 days ago