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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 107, 2009 - Issue 2
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Research Articles

Dissociating N2: a multi-reference coupled cluster study on the potential energy surfaces of ground and excited states

Anna Engels-Putzka Institute for Theoretical Chemistry, University of Cologne, Greinstraße 4, Cologne, 50939, Germany
&
Michael Hanrath Institute for Theoretical Chemistry, University of Cologne, Greinstraße 4, Cologne, 50939, GermanyCorrespondence[email protected]
Pages 143-155 | Received 17 Oct 2008, Accepted 24 Dec 2008, Published online: 07 Oct 2010

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Simen Kvaal, Andre Laestadius & Tilmann Bodenstein. (2020) Guaranteed convergence for a class of coupled-cluster methods based on Arponen's extended theory. Molecular Physics 118:19-20.
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Suvonil Sinha Ray, Shovan Manna, Rajat K. Chaudhuri & Sudip Chattopadhyay. (2017) Description of C2 dissociation using a naive treatment of dynamical correlation in the presence of quasidegeneracy of varying degree. Molecular Physics 115:21-22, pages 2789-2806.
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Erica J. Sturm & David A. Mazziotti. (2016) Highly accurate excited-state energies from direct computation of the 2-electron reduced density matrix by the anti-Hermitian contracted Schrödinger equation. Molecular Physics 114:3-4, pages 335-343.
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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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Ishita Bhattacharjee, Debashree Ghosh & Ankan Paul. (2020) Comprehending the quadruple bonding conundrum in C 2 from excited state potential energy curves . Chemical Science 11:27, pages 7009-7014.
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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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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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Matthias Hanauer & Andreas Köhn. (2012) Perturbative treatment of triple excitations in internally contracted multireference coupled cluster theory. The Journal of Chemical Physics 136:20.
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Sanghamitra Das, Shubhrodeep Pathak, Dipayan Datta & Debashis Mukherjee. (2012) Inactive excitations in Mukherjee's state-specific multireference coupled cluster theory treated with internal contraction: Development and applications. The Journal of Chemical Physics 136:16.
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Sudip Chattopadhyay, Uttam Sinha Mahapatra & Rajat K. Chaudhuri. (2012) State-specific complete active space multireference Møller–Plesset perturbation approach for multireference situations: illustrating the bond breaking in hydrogen halides. Theoretical Chemistry Accounts 131:4.
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Shuneng Mao, Lan Cheng, Wenjian Liu & Debashis Mukherjee. (2012) A spin-adapted size-extensive state-specific multi-reference perturbation theory with various partitioning schemes. II. Molecular applications. The Journal of Chemical Physics 136:2.
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Sanghamitra Das, Mihály Kállay & Debashis Mukherjee. (2012) Superior performance of Mukherjee’s state-specific multi-reference coupled-cluster theory at the singles and doubles truncation scheme with localized active orbitals. Chemical Physics 392:1, pages 83-89.
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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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Matthias Hanauer & Andreas Köhn. (2011) Pilot applications of internally contracted multireference coupled cluster theory, and how to choose the cluster operator properly. The Journal of Chemical Physics 134:20.
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Ágnes Szabados. (2011) Sensitivity analysis of state-specific multireference perturbation theory. The Journal of Chemical Physics 134:17.
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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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Bridgette Cooper & Peter J. Knowles. (2010) Benchmark studies of variational, unitary and extended coupled cluster methods. The Journal of Chemical Physics 133:23.
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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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Uttam Sinha Mahapatra, Sudip Chattopadhyay & Rajat K Chaudhuri. (2010) Second-Order State-Specific Multireference Møller−Plesset Perturbation Theory (SS-MRMPPT) Applied to Geometry Optimization. The Journal of Physical Chemistry A 114:10, pages 3668-3682.
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Uttam Sinha Mahapatra, Sudip Chattopadhyay & Rajat K Chaudhuri. (2010) Study of the Ground State Dissociation of Diatomic Molecular Systems Using State-Specific Multireference Perturbation Theory: A Brillouin−Wigner Scheme. Journal of Chemical Theory and Computation 6:3, pages 662-682.
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Sanghamitra Das, Debashis Mukherjee & Mihály Kállay. (2010) Full implementation and benchmark studies of Mukherjee’s state-specific multireference coupled-cluster ansatz. The Journal of Chemical Physics 132:7.
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Michael Hanrath. 2010. Recent Progress in Coupled Cluster Methods. Recent Progress in Coupled Cluster Methods 175 190 .

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