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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 107, 2009 - Issue 8-12: A Special Issue in Honour of Professor Henry F. Schaefer
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Invited Articles

Method of moments for the continuous transition between the Brillouin–Wigner-type and Rayleigh–Schrödinger-type multireference coupled cluster theories

Jiří Pittner J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, Dolejškova 3, 18223 Prague 8, Czech RepublicCorrespondence[email protected] [email protected]
&
Piotr Piecuch† Department of Chemistry and Department of Physics and Astronomy, Michigan State University, East Lansing, Michigan 48824, USAView further author information
Pages 1209-1221 | Received 01 Nov 2008, Accepted 10 Feb 2009, Published online: 07 Oct 2010

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Jakub Lang, Matej Švaňa, Ondřej Demel, Jiri Brabec, Stanislav Kedžuch, Jozef Noga, Karol Kowalski & Jiří Pittner. (2017) A MRCC study of the isomerisation of cyclopropane. Molecular Physics 115:21-22, pages 2743-2754.
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Ondřej Demel, Stanislav Kedžuch, Jozef Noga & Jiří Pittner. (2013) Perturbative triples correction for explicitly correlated Mukherjee’s state-specific coupled cluster method. Molecular Physics 111:16-17, pages 2477-2488.
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Bogumil Jeziorski. (2010) Multireference coupled-cluster Ansatz. Molecular Physics 108:21-23, pages 3043-3054.
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Piotr Piecuch. (2010) Active-space coupled-cluster methods. Molecular Physics 108:21-23, pages 2987-3015.
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Articles from other publishers (31)

Bo Peng & Karol Kowalski. (2022) Mapping renormalized coupled cluster methods to quantum computers through a compact unitary representation of nonunitary operators. Physical Review Research 4:4.
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Karol Kowalski, Jiri Brabec & Bo Peng. 2018. 3 45 .
Jiri Brabec, Subrata Banik, Karol Kowalski & Jiří Pittner. (2016) Perturbative universal state-selective correction for state-specific multi-reference coupled cluster methods. The Journal of Chemical Physics 145:16.
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E. Aprà & K. Kowalski. (2016) Implementation of High-Order Multireference Coupled-Cluster Methods on Intel Many Integrated Core Architecture. Journal of Chemical Theory and Computation 12:3, pages 1129-1138.
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Ondřej Demel, Jiří Pittner & Frank Neese. (2015) A Local Pair Natural Orbital-Based Multireference Mukherjee’s Coupled Cluster Method. Journal of Chemical Theory and Computation 11:7, pages 3104-3114.
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Subrata Banik, Lalitha Ravichandran, Jiří Brabec, Ivan Hubač, Karol Kowalski & Jiří Pittner. (2015) Iterative universal state selective correction for the Brillouin-Wigner multireference coupled-cluster theory. The Journal of Chemical Physics 142:11.
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Jesse J. Lutz & Piotr Piecuch. (2014) Performance of the completely renormalized equation-of-motion coupled-cluster method in calculations of excited-state potential cuts of water. Computational and Theoretical Chemistry 1040-1041, pages 20-34.
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Kiran Bhaskaran-Nair & Karol Kowalski. (2013) Bridging single and multireference coupled cluster theories with universal state selective formalism. The Journal of Chemical Physics 138:20.
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Kiran Bhaskaran-Nair, Wenjing Ma, Sriram Krishnamoorthy, Oreste Villa, Hubertus J. J. van Dam, Edoardo Aprà & Karol Kowalski. (2013) Noniterative Multireference Coupled Cluster Methods on Heterogeneous CPU–GPU Systems. Journal of Chemical Theory and Computation 9:4, pages 1949-1957.
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Karol Kowalski, Kiran Bhaskaran-Nair, Jiří Brabec & Jiří Pittner. 2013. Strongly Correlated Systems. Strongly Correlated Systems 237 271 .
Jun Shen & Piotr Piecuch. (2012) Merging Active-Space and Renormalized Coupled-Cluster Methods via the CC( P ; Q ) Formalism, with Benchmark Calculations for Singlet–Triplet Gaps in Biradical Systems . Journal of Chemical Theory and Computation 8:12, pages 4968-4988.
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Kiran Bhaskaran-Nair, Jiří Brabec, Edoardo Aprà, Hubertus J. J. van Dam, Jiří Pittner & Karol Kowalski. (2012) Implementation of the multireference Brillouin-Wigner and Mukherjee's coupled cluster methods with non-iterative triple excitations utilizing reference-level parallelism. The Journal of Chemical Physics 137:9.
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Jun Shen & Piotr Piecuch. (2012) Biorthogonal moment expansions in coupled-cluster theory: Review of key concepts and merging the renormalized and active-space coupled-cluster methods. Chemical Physics 401, pages 180-202.
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Daniel Šimsa, Ondřej Demel, Kiran Bhaskaran-Nair, Ivan Hubač, Pavol Mach & Jiří Pittner. (2012) Multireference coupled cluster study of the oxyallyl diradical. Chemical Physics 401, pages 203-207.
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Uttam Sinha Mahapatra & Sudip Chattopadhyay. (2012) Diagnosis of the performance of the state‐specific multireference coupled‐cluster method with different truncation schemes. Journal of Computational Chemistry 33:14, pages 1285-1303.
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Jun Shen & Piotr Piecuch. (2012) Combining active-space coupled-cluster methods with moment energy corrections via the CC( P ; Q ) methodology, with benchmark calculations for biradical transition states . The Journal of Chemical Physics 136:14.
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Jiří Brabec, Jiří Pittner, Hubertus J. J. van Dam, Edoardo Aprà & Karol Kowalski. (2012) Parallel Implementation of Multireference Coupled-Cluster Theories Based on the Reference-Level Parallelism. Journal of Chemical Theory and Computation 8:2, pages 487-497.
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Ondřej Demel, Stanislav Kedžuch, Matej Švaňa, Seiichiro Ten-no, Jiří Pittner & Jozef Noga. (2012) An explicitly correlated Mukherjee's state specific coupled cluster method: development and pilot applications. Physical Chemistry Chemical Physics 14:14, pages 4753.
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Jiří Brabec, Sriram Krishnamoorthy, Hubertus J.J. van Dam, Karol Kowalski & Jiří Pittner. (2011) Massively parallel implementation of the multireference Brillouin–Wigner CCSD method. Chemical Physics Letters 514:4-6, pages 347-351.
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Uttam Sinha Mahapatra & Sudip Chattopadhyay. (2011) Application of the uncoupled state-specific multireference coupled cluster method to a weakly bonded system: exploring the ground state Be 2 . Journal of Physics B: Atomic, Molecular and Optical Physics 44:10, pages 105102.
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Karol Kowalski. (2011) A universal state-selective approach to multireference coupled-cluster non-iterative corrections. The Journal of Chemical Physics 134:19.
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Kiran Bhaskaran-Nair, Ondřej Demel, Jan Šmydke & Jiří Pittner. (2011) Multireference state-specific Mukherjee's coupled cluster method with noniterative triexcitations using uncoupled approximation. The Journal of Chemical Physics 134:15.
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Uttam Sinha Mahapatra & Sudip Chattopadhyay. (2011) Evaluation of the performance of single root multireference coupled cluster method for ground and excited states, and its application to geometry optimization. The Journal of Chemical Physics 134:4.
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Jun Shen, Zhuangfei Kou, Enhua Xu & Shuhua Li. (2010) A coupled cluster approach with a hybrid treatment of connected triple excitations: Implementation and applications for open-shell systems. The Journal of Chemical Physics 133:23.
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Ondřej Demel, Kiran Bhaskaran-Nair & Jiří Pittner. (2010) Uncoupled multireference state-specific Mukherjee’s coupled cluster method with triexcitations. The Journal of Chemical Physics 133:13.
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Uttam Sinha Mahapatra & Sudip Chattopadhyay. (2010) Potential energy surface studies via a single root multireference coupled cluster theory. The Journal of Chemical Physics 133:7.
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Kiran Bhaskaran-Nair, Ondřej Demel & Jiří Pittner. (2010) Multireference Mukherjee’s coupled cluster method with triexcitations in the linked formulation: Efficient implementation and applications. The Journal of Chemical Physics 132:15.
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Michael Hanrath. 2010. Recent Progress in Coupled Cluster Methods. Recent Progress in Coupled Cluster Methods 175 190 .
Josef Paldus, Jiří Pittner & Petr Čársky. 2010. Recent Progress in Coupled Cluster Methods. Recent Progress in Coupled Cluster Methods 455 489 .
Pavel Neogrády, Michal Pitoňák, Jaroslav Granatier & Miroslav Urban. 2010. Recent Progress in Coupled Cluster Methods. Recent Progress in Coupled Cluster Methods 429 454 .
Stanislav Kedžuch, Ondřej Demel, Jiří Pittner & Jozef Noga. 2010. Recent Progress in Coupled Cluster Methods. Recent Progress in Coupled Cluster Methods 251 266 .

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