A MRCC study of the isomerisation of cyclopropane

Lang, Jakub; Švaňa, Matej; Demel, Ondřej; Brabec, Jiri; Kedžuch, Stanislav; Noga, Jozef; Kowalski, Karol; Pittner, Jiří

doi:10.1080/00268976.2017.1317112

A MRCC study of the isomerisation of cyclopropane

Journal Article · Thu Jan 19 04:00:00 EST 2017 · Molecular Physics

DOI:https://doi.org/10.1080/00268976.2017.1317112· OSTI ID:1416684

Lang, Jakub ^[1]; Švaňa, Matej ^[2]; Demel, Ondřej ^[2]; Brabec, Jiri ^[2]; Kedžuch, Stanislav ^[3]; Noga, Jozef ^[4]; Kowalski, Karol ^[5]; Pittner, Jiří ^[2]

J. Heyrovsky Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, Prague 8, Czech Republic; Faculty of Science, Charles University in Prague, Prague 2, Czech Republic
J. Heyrovsky Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, Prague 8, Czech Republic
Institute of Inorganic Chemistry, Slovak Academy of Sciences, Bratislava, Slovakia
Institute of Inorganic Chemistry, Slovak Academy of Sciences, Bratislava, Slovakia; Department of Inorganic Chemistry, Faculty of Natural Sciences, Comenius University, Bratislava, Slovakia
William R. Wiley Environmental Molecular Sciences Laboratory, Battelle, Pacific Northwest National Laboratory, Richland, WA 99352, USA

Mukherjee’s and Brillouin-Wigner multi-reference coupled cluster methods were used to study the isomerization of cyclopropane to propene through a trimethylene/propylidene diradicals. Main aim was to obtain high quality ab-initio data using advanced methods that treat both static and dynamic correlation in the involved species. The MkCCSD(T)/cc-pVQZ activation energy of cyclopropane isomerization via trimethylene is 65.6 kcal/mol, in a good agreement with experimental values in the range 60-65 kcal/mol. The MkCCSD(T)/cc-pV5Z adiabatic singlet-triplet gap in trimethylene is 0.6 kcal/mol, slightly higher than previous CASPT2 result -0.7 kcal/mol by Skancke et al.

Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (US)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC05-76RL01830

OSTI ID:: 1416684

Report Number(s):: PNNL-SA-125730; KP1704020

Journal Information:: Molecular Physics, Journal Name: Molecular Physics Journal Issue: 21-22 Vol. 115; ISSN 0026-8976

Publisher:: Taylor & Francis

Country of Publication:: United States

Language:: English

References (99)

Towards the multireference Brillouin–Wigner coupled-clusters method with iterative connected triples: MR BWCCSDT-α approximation Pittner, Jiří; Demel, Ondřej The Journal of Chemical Physics, Vol. 122, Issue 18 https://doi.org/10.1063/1.1885446	journal	May 2005
Development And Applications Of Non-Perturbative Approximants To The State-Specific Multi-Reference Coupled Cluster Theory: The Two Distinct Variants Das, Sanghamitra; Pathak, Shubhrodeep; Maitra, Rahul Recent Progress in Coupled Cluster Methods https://doi.org/10.1007/978-90-481-2885-3_3	book	January 2010
Method of moments for the continuous transition between the Brillouin–Wigner-type and Rayleigh–Schrödinger-type multireference coupled cluster theories Pittner, Jiří; Piecuch†, Piotr Molecular Physics, Vol. 107, Issue 8-12 https://doi.org/10.1080/00268970902824235	journal	April 2009
Multireference state-specific Mukherjee’s coupled cluster method with noniterative triexcitations Bhaskaran-Nair, Kiran; Demel, Ondřej; Pittner, Jiří The Journal of Chemical Physics, Vol. 129, Issue 18 https://doi.org/10.1063/1.3006401	journal	November 2008
Multireference general-model-space state-universal and state-specific coupled-cluster approaches to excited states Li, Xiangzhu; Paldus, Josef The Journal of Chemical Physics, Vol. 133, Issue 18 https://doi.org/10.1063/1.3494538	journal	November 2010
Multireference coupled-cluster calculations on the energy of activation in the automerization of cyclobutadiene: Assessment of the state-specific multireference Brillouin–Wigner theory Sancho-Garcı́a, Juan Carlos; Pittner, Jiřı́; Čársky, Petr The Journal of Chemical Physics, Vol. 112, Issue 20 https://doi.org/10.1063/1.481494	journal	May 2000
Potential surfaces for cyclopropane stereomutations: what a difference geminal fluorines make Getty, Stephen J.; Hrovat, David A.; Xu, Jing Dong Journal of the Chemical Society, Faraday Transactions, Vol. 90, Issue 12 https://doi.org/10.1039/ft9949001689	journal	January 1994
Stereomutation of cyclopropane revisited. An ab initio investigation of the potential surface and calculation of secondary isotope effects Getty, Stephen J.; Davidson, Ernest R.; Borden, Weston Thatcher Journal of the American Chemical Society, Vol. 114, Issue 6 https://doi.org/10.1021/ja00032a023	journal	March 1992
The chemistry of trimethylenemethanes, a new class of biradical reactive intermediates Berson, Jerome A. Accounts of Chemical Research, Vol. 11, Issue 12 https://doi.org/10.1021/ar50132a003	journal	December 1978
Thermal Stereomutations of Cyclopropane and of Isotopically Labeled Cyclopropanes Assessed through ab Initio Computational Methods and Kinetic Isotope Effect Calculations Baldwin, John E.; Yamaguchi, Yukio; Schaefer, Henry F. The Journal of Physical Chemistry, Vol. 98, Issue 31 https://doi.org/10.1021/j100082a021	journal	August 1994
Geometrical and Structural Unimolecular Isomerization of Sym ‐Cyclopropane‐ d ₂ Rabinovitch, B. S.; Schlag, E. W.; Wiberg, K. B. The Journal of Chemical Physics, Vol. 28, Issue 3 https://doi.org/10.1063/1.1744165	journal	March 1958
The Electronic Structure of some Intermediates and Transition States in Organic Reactions* Hoffmann, Roald Transactions of the New York Academy of Sciences, Vol. 28, Issue 4 Series II https://doi.org/10.1111/j.2164-0947.1966.tb02361.x	journal	February 1966
Topics in Stereochemistry Eliel, Ernest L.; Allinger, Norman L. Topics in Stereochemistry https://doi.org/10.1002/9780470147139	book	January 1969
Multireference Brillouin—Wigner Coupled-Cluster Theory: Hilbert Space Approach Mášik, Jozef; Hubač, Ivan Quantum Systems in Chemistry and Physics. Trends in Methods and Applications https://doi.org/10.1007/978-94-011-4894-8_16	book	January 1997
The Validity of the "Diradical" Hypothesis: Direct Femtoscond Studies of the Transition-State Structures Pedersen, S.; Herek, J. L.; Zewail, A. H. Science, Vol. 266, Issue 5189 https://doi.org/10.1126/science.266.5189.1359	journal	November 1994
Transition States and Reaction Mechanisms in Organic Chemistry Salem, L. The New World of Quantum Chemistry https://doi.org/10.1007/978-94-010-1523-3_12	book	January 1976
Massively parallel implementation of the multireference Brillouin–Wigner CCSD method Brabec, Jiří; Krishnamoorthy, Sriram; van Dam, Hubertus J. J. Chemical Physics Letters, Vol. 514, Issue 4-6 https://doi.org/10.1016/j.cplett.2011.08.016	journal	October 2011
A Multireference Coupled-Cluster Potential Energy Surface of Diazomethane, CH ₂ N ₂ Kerkines, Ioannis S. K.; Čársky, Petr; Mavridis, Aristides The Journal of Physical Chemistry A, Vol. 109, Issue 44 https://doi.org/10.1021/jp054530z	journal	November 2005
Effects of through-bond and through-space interactions on singlet-triplet energy gaps in localized biradicals Goldberg, Aaron H.; Dougherty, Dennis A. Journal of the American Chemical Society, Vol. 105, Issue 2 https://doi.org/10.1021/ja00340a023	journal	January 1983
Multi-reference Brillouin–Wigner coupled-cluster method with a general model space Pittner *, JI[rbreve]Í; Li, Xiangzhu; Paldus, Josef Molecular Physics, Vol. 103, Issue 15-16 https://doi.org/10.1080/01449290500102169	journal	August 2005
Organic transition state Horsley, John A.; Jean, Yves; Moser, Carl Journal of the American Chemical Society, Vol. 94, Issue 1 https://doi.org/10.1021/ja00756a053	journal	January 1972
An explicitly correlated Mukherjee's state specific coupled cluster method: development and pilot applications Demel, Ondřej; Kedžuch, Stanislav; Švaňa, Matej Physical Chemistry Chemical Physics, Vol. 14, Issue 14 https://doi.org/10.1039/c2cp23198k	journal	January 2012
High-order excitations in state-universal and state-specific multireference coupled cluster theories: Model systems Evangelista, Francesco A.; Allen, Wesley D.; Schaefer, Henry F. The Journal of Chemical Physics, Vol. 125, Issue 15 https://doi.org/10.1063/1.2357923	journal	October 2006
Perturbative triples correction for explicitly correlated Mukherjee’s state-specific coupled cluster method Demel, Ondřej; Kedžuch, Stanislav; Noga, Jozef Molecular Physics, Vol. 111, Issue 16-17 https://doi.org/10.1080/00268976.2013.809488	journal	September 2013
Lifetime of Trimethylene Calculated by Variational Unimolecular Rate Theory Doubleday, Charles The Journal of Physical Chemistry, Vol. 100, Issue 9 https://doi.org/10.1021/jp9528471	journal	January 1996
The multireference coupled‐cluster method in Hilbert space: An incomplete model space application to the LiH molecule Balková, A.; Kucharski, S. A.; Meissner, L. The Journal of Chemical Physics, Vol. 95, Issue 6 https://doi.org/10.1063/1.461754	journal	September 1991
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations Valiev, M.; Bylaska, E. J.; Govind, N. Computer Physics Communications, Vol. 181, Issue 9, p. 1477-1489 https://doi.org/10.1016/j.cpc.2010.04.018	journal	September 2010
On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell‐Type Expansion Using Quantum‐Field Theoretical Methods Čížek, Jiří The Journal of Chemical Physics, Vol. 45, Issue 11 https://doi.org/10.1063/1.1727484	journal	December 1966
Multireference Brillouin-Wigner coupled clusters method with noniterative perturbative connected triples Demel, Ondřej; Pittner, Jiří The Journal of Chemical Physics, Vol. 124, Issue 14 https://doi.org/10.1063/1.2192508	journal	April 2006
Development of a size-consistent state-specific multireference perturbation theory with relaxed model-space coefficients Mahapatra, Uttam Sinha; Datta, Barnali; Mukherjee, Debashis Chemical Physics Letters, Vol. 299, Issue 1 https://doi.org/10.1016/S0009-2614(98)01227-5	journal	January 1999
Hilbert space multireference coupled‐cluster methods. I. The single and double excitation model Kucharski, Stanislaw A.; Bartlett, Rodney J. The Journal of Chemical Physics, Vol. 95, Issue 11 https://doi.org/10.1063/1.461301	journal	December 1991
Impact of upwardly revised Hf0 of primary, secondary, and tertiary radicals on mechanistic constructs in thermal reorganizations Doering, W. v. E. Proceedings of the National Academy of Sciences, Vol. 78, Issue 9 https://doi.org/10.1073/pnas.78.9.5279	journal	September 1981
State-Specific Brillouin−Wigner Multireference Coupled Cluster Study of the Singlet−Triplet Separation in the Tetramethyleneethane Diradical Pittner, Jiří; Nachtigall, Petr; Čársky, Petr The Journal of Physical Chemistry A, Vol. 105, Issue 8 https://doi.org/10.1021/jp0032199	journal	March 2001
The Singlet−Triplet Gap in Trimethylenmethane and the Ring-Opening of Methylenecyclopropane: A Multireference Brillouin−Wigner Coupled Cluster Study Brabec, Jiří; Pittner, Jiří The Journal of Physical Chemistry A, Vol. 110, Issue 41 https://doi.org/10.1021/jp057546y	journal	October 2006
Multireference coupled cluster study of the oxyallyl diradical Šimsa, Daniel; Demel, Ondřej; Bhaskaran-Nair, Kiran Chemical Physics, Vol. 401 https://doi.org/10.1016/j.chemphys.2011.08.018	journal	June 2012
Application of Hilbert-space coupled-cluster theory to simple ( H 2 ) 2 model systems: Planar models Paldus, J.; Piecuch, P.; Pylypow, L. Physical Review A, Vol. 47, Issue 4 https://doi.org/10.1103/PhysRevA.47.2738	journal	April 1993
On the ground states of CaC and ZnC: A multireference Brillouin–Wigner coupled cluster study Kerkines, Ioannis S. K.; Pittner, Jiřı́; Čársky, Petr The Journal of Chemical Physics, Vol. 117, Issue 21 https://doi.org/10.1063/1.1516809	journal	December 2002
Electronic structure of the trimethylenemethane diradical in its ground and electronically excited states: Bonding, equilibrium geometries, and vibrational frequencies Slipchenko, Lyudmila V.; Krylov, Anna I. The Journal of Chemical Physics, Vol. 118, Issue 15 https://doi.org/10.1063/1.1561052	journal	April 2003
Multireference Brillouin−Wigner Coupled Cluster Singles and Doubles Study of the Singlet−Triplet Separation in Alkylcarbenes ^† Demel, Ondřej; Pittner, Jiří; Čársky, Petr The Journal of Physical Chemistry A, Vol. 108, Issue 15 https://doi.org/10.1021/jp037135m	journal	April 2004
A size-consistent state-specific multireference coupled cluster theory: Formal developments and molecular applications Mahapatra, Uttam Sinha; Datta, Barnali; Mukherjee, Debashis The Journal of Chemical Physics, Vol. 110, Issue 13 https://doi.org/10.1063/1.478523	journal	April 1999
Unitary group adapted state-specific multi-reference coupled cluster theory: Formulation and pilot numerical applications Maitra, Rahul; Sinha, Debalina; Mukherjee, Debashis The Journal of Chemical Physics, Vol. 137, Issue 2 https://doi.org/10.1063/1.4731341	journal	July 2012
Brillouin-Wigner Methods for Many-Body Systems Hubac, Ivan; Wilson, Stephen Progress in Theoretical Chemistry and Physics https://doi.org/10.1007/978-90-481-3373-4	book	January 2010
Multireference F12 coupled cluster theory: The Brillouin-Wigner approach with single and double excitations Kedžuch, Stanislav; Demel, Ondřej; Pittner, Jiří Chemical Physics Letters, Vol. 511, Issue 4-6 https://doi.org/10.1016/j.cplett.2011.06.023	journal	August 2011
Parallel Implementation of Multireference Coupled-Cluster Theories Based on the Reference-Level Parallelism Brabec, Jiří; Pittner, Jiří; van Dam, Hubertus J. J. Journal of Chemical Theory and Computation, Vol. 8, Issue 2 https://doi.org/10.1021/ct200809m	journal	February 2012
Fragen der organischen Chemie. I. Die Geschwindigkeit von Ringsprengungen in Gasen. Trimethylenisomerisation Trautz, Max; Winkler, Karl Journal f�r Praktische Chemie, Vol. 104, Issue 1 https://doi.org/10.1002/prac.19221040105	journal	June 1922
Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method Neese, Frank; Wennmohs, Frank; Hansen, Andreas The Journal of Chemical Physics, Vol. 130, Issue 11 https://doi.org/10.1063/1.3086717	journal	March 2009
New classes of non-iterative energy corrections to multi-reference coupled-cluster energies Kowalski, Karol; Piecuch *, Piotr Molecular Physics, Vol. 102, Issue 23-24 https://doi.org/10.1080/00268970412331292867	journal	December 2004
Perturbative triples corrections in state-specific multireference coupled cluster theory Evangelista, Francesco A.; Prochnow, Eric; Gauss, Jürgen The Journal of Chemical Physics, Vol. 132, Issue 7 https://doi.org/10.1063/1.3305335	journal	February 2010
Parallel Calculation of CCSDT and Mk-MRCCSDT Energies Prochnow, Eric; Harding, Michael E.; Gauss, Jürgen Journal of Chemical Theory and Computation, Vol. 6, Issue 8 https://doi.org/10.1021/ct1002016	journal	July 2010
Ab Initio Calculations of the Effects of Geminal Silyl Substituents on the Stereomutation of Cyclopropane and on the Singlet−Triplet Splitting in Trimethylene Skancke, Anne; Hrovat, David A.; Borden, Weston Thatcher Journal of the American Chemical Society, Vol. 120, Issue 28 https://doi.org/10.1021/ja980720u	journal	July 1998
Full implementation and benchmark studies of Mukherjee’s state-specific multireference coupled-cluster ansatz Das, Sanghamitra; Mukherjee, Debashis; Kállay, Mihály The Journal of Chemical Physics, Vol. 132, Issue 7 https://doi.org/10.1063/1.3310288	journal	February 2010
Kinetics of the Thermal Unimolecular Isomerization Reactions of Cyclopropane-d ₂ ¹ Schlag, E. W.; Rabinovitch, B. S. Journal of the American Chemical Society, Vol. 82, Issue 23 https://doi.org/10.1021/ja01508a008	journal	December 1960
Triple excitations in state-specific multireference coupled cluster theory: Application of Mk-MRCCSDT and Mk-MRCCSDT-n methods to model systems Evangelista, Francesco A.; Simmonett, Andrew C.; Allen, Wesley D. The Journal of Chemical Physics, Vol. 128, Issue 12 https://doi.org/10.1063/1.2834927	journal	March 2008
Diradicals: Conceptual, Inferential, and Direct Methods for the Study of Chemical Reactions Berson, J. A. Science, Vol. 266, Issue 5189 https://doi.org/10.1126/science.266.5189.1338	journal	November 1994
Orthogonally spin‐adapted state‐universal coupled‐cluster formalism: Implementation of the complete two‐reference theory including cubic and quartic coupling terms Piecuch, Piotr; Paldus, Josef The Journal of Chemical Physics, Vol. 101, Issue 7 https://doi.org/10.1063/1.467304	journal	October 1994
Continuous transition between Brillouin–Wigner and Rayleigh–Schrödinger perturbation theory, generalized Bloch equation, and Hilbert space multireference coupled cluster Pittner, Jiřı́ The Journal of Chemical Physics, Vol. 118, Issue 24 https://doi.org/10.1063/1.1574785	journal	June 2003
Application of Hilbert-space coupled-cluster theory to simple ( H 2 ) 2 model systems. II. Nonplanar models Piecuch, Piotr; Paldus, Josef Physical Review A, Vol. 49, Issue 5 https://doi.org/10.1103/PhysRevA.49.3479	journal	May 1994
Competitive collisional activation in vibrational energy transfer with cyclopropane-1t1-2,2d2. A three-channel system Krongauz, V. V.; Rabinovitch, B. S. Chemical Physics, Vol. 67, Issue 2 https://doi.org/10.1016/0301-0104(82)85034-9	journal	May 1982
Perturbative universal state-selective correction for state-specific multi-reference coupled cluster methods Brabec, Jiri; Banik, Subrata; Kowalski, Karol The Journal of Chemical Physics, Vol. 145, Issue 16 https://doi.org/10.1063/1.4965826	journal	October 2016
An exponential multireference wave-function Ansatz Hanrath, Michael The Journal of Chemical Physics, Vol. 123, Issue 8 https://doi.org/10.1063/1.1953407	journal	August 2005
The r _e Structure of Cyclopropane Gauss, Jürgen; Cremer, Dieter; Stanton, John F. The Journal of Physical Chemistry A, Vol. 104, Issue 6 https://doi.org/10.1021/jp993189d	journal	February 2000
Assessment of the single-root multireference Brillouin–Wigner coupled- cluster method: Test calculations on CH2, SiH2, and twisted ethylene Pittner, Jiřı́; Nachtigall, Petr; Čársky, Petr The Journal of Chemical Physics, Vol. 110, Issue 21 https://doi.org/10.1063/1.478961	journal	June 1999
Multireference Mukherjee’s coupled cluster method with triexcitations in the linked formulation: Efficient implementation and applications Bhaskaran-Nair, Kiran; Demel, Ondřej; Pittner, Jiří The Journal of Chemical Physics, Vol. 132, Issue 15 https://doi.org/10.1063/1.3376053	journal	April 2010
Implementation of the multireference Brillouin-Wigner and Mukherjee's coupled cluster methods with non-iterative triple excitations utilizing reference-level parallelism Bhaskaran-Nair, Kiran; Brabec, Jiří; Aprà, Edoardo The Journal of Chemical Physics, Vol. 137, Issue 9 https://doi.org/10.1063/1.4747698	journal	September 2012
Efficient and accurate local single reference correlation methods for high-spin open-shell molecules using pair natural orbitals Hansen, Andreas; Liakos, Dimitrios G.; Neese, Frank The Journal of Chemical Physics, Vol. 135, Issue 21 https://doi.org/10.1063/1.3663855	journal	December 2011
Coupling term derivation and general implementation of state-specific multireference coupled cluster theories Evangelista, Francesco A.; Allen, Wesley D.; Schaefer, Henry F. The Journal of Chemical Physics, Vol. 127, Issue 2 https://doi.org/10.1063/1.2743014	journal	July 2007
Analytic gradient for the multireference Brillouin-Wigner coupled cluster method and for the state-universal multireference coupled cluster method Pittner, Jiří; Šmydke, Jan The Journal of Chemical Physics, Vol. 127, Issue 11 https://doi.org/10.1063/1.2770705	journal	September 2007
The performance of the multireference Brillouin–Wigner coupled cluster singles and doubles method on the insertion of Be into H2 Pittner, Jiřı́; Gonzalez, Haydee Valdés; Gdanitz, Robert J. Chemical Physics Letters, Vol. 386, Issue 1-3 https://doi.org/10.1016/j.cplett.2003.12.082	journal	March 2004
Communication: Application of state-specific multireference coupled cluster methods to core-level excitations Brabec, Jiří; Bhaskaran-Nair, Kiran; Govind, Niranjan The Journal of Chemical Physics, Vol. 137, Issue 17 https://doi.org/10.1063/1.4764355	journal	November 2012
Coupled Cluster Study of Polycyclopentanes: Structure and Properties of C5H2n, n = 0-4 Veis, Libor; Čársky, Petr; Pittner, Jiří Collection of Czechoslovak Chemical Communications, Vol. 73, Issue 11 https://doi.org/10.1135/cccc20081525	journal	January 2008
Orthogonally spin-adapted multi-reference Hilbert space coupled-cluster formalism: diagrammatic formulation Piecuch, Piotr; Paldus, Josef Theoretica Chimica Acta, Vol. 83, Issue 1-2 https://doi.org/10.1007/BF01113244	journal	January 1992
Structural isomerization of cyclopropane: a new mechanism through propylidene Bettinger, Holger F.; Rienstra-Kiracofe, Jonathan C.; Hoffman, Brian C. Chemical Communications, Issue 16 https://doi.org/10.1039/a901886g	journal	January 1999
Towards large-scale calculations with State-Specific Multireference Coupled Cluster methods: Studies on dodecane, naphthynes, and polycarbenes Brabec, Jiří; Bhaskaran-Nair, Kiran; Kowalski, Karol Chemical Physics Letters, Vol. 542 https://doi.org/10.1016/j.cplett.2012.05.064	journal	July 2012
Multireference Coupled-Cluster Methods: Recent Developments Paldus, Josef; Pittner, Jiří; Čársky, Petr Challenges and Advances in Computational Chemistry and Physics https://doi.org/10.1007/978-90-481-2885-3_17	book	January 2010
Uncoupled multireference state-specific Mukherjee’s coupled cluster method with triexcitations Demel, Ondřej; Bhaskaran-Nair, Kiran; Pittner, Jiří The Journal of Chemical Physics, Vol. 133, Issue 13 https://doi.org/10.1063/1.3495679	journal	October 2010
Does Formation of Singlet Propane-1,3-diyl from Propane Deviate from Bond Enthalpy Additivity? Results of Ab Initio Calculations That Bear on the Existence of the Benson Barrier to Diradical Ring Closure ^† Isborn, Christine; Hrovat, David A.; Borden, Weston Thatcher The Journal of Physical Chemistry A, Vol. 108, Issue 15 https://doi.org/10.1021/jp036867b	journal	April 2004
Coupled-cluster method for multideterminantal reference states Jeziorski, Bogumil; Monkhorst, Hendrik J. Physical Review A, Vol. 24, Issue 4 https://doi.org/10.1103/PhysRevA.24.1668	journal	October 1981
Model space incompleteness in multireference state-universal and state-selective coupled-cluster theories Li, Xiangzhu; Paldus, Josef Chemical Physics Letters, Vol. 496, Issue 1-3 https://doi.org/10.1016/j.cplett.2010.07.028	journal	August 2010
Size-Extensive Brillouin-Wigner Perturbation Theory. Size-Extensive Brillouin-Wigner Coupled Cluster Theory Hubač, Ivan New Methods in Quantum Theory https://doi.org/10.1007/978-94-009-0227-5_9	book	January 1996
Development and applications of a unitary group adapted state specific multi-reference coupled cluster theory with internally contracted treatment of inactive double excitations Sinha, Debalina; Maitra, Rahul; Mukherjee, Debashis The Journal of Chemical Physics, Vol. 137, Issue 9 https://doi.org/10.1063/1.4747702	journal	September 2012
A universal state-selective approach to multireference coupled-cluster non-iterative corrections Kowalski, Karol The Journal of Chemical Physics, Vol. 134, Issue 19 https://doi.org/10.1063/1.3589896	journal	May 2011
A Hilbert space multi-reference coupled-cluster study of the H4 model system Balkov�, A.; Kucharski, S. A.; Meissner, L. Theoretica Chimica Acta, Vol. 80, Issue 4-5 https://doi.org/10.1007/BF01117417	journal	January 1991
Multireference Brillouin–Wigner Coupled-Cluster Theory Hubač, Ivan; Mášik, Jozef; Mach, Pavel Computational Chemistry: Reviews of Current Trends https://doi.org/10.1142/9789812812179_0001	book	March 1999
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen Dunning, Thom H. The Journal of Chemical Physics, Vol. 90, Issue 2 https://doi.org/10.1063/1.456153	journal	January 1989
Multireference Brillouin-Wigner Coupled Cluster Singles and Doubles (MRBWCCSD) and Multireference Doubles Configuration Interaction (MRD-CI) Calculations for the Bergman Cyclization Reaction Puiggros, Oscar Rey; Pittner, Jiří; Čársky, Petr Collection of Czechoslovak Chemical Communications, Vol. 68, Issue 12 https://doi.org/10.1135/cccc20032309	journal	January 2003
Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis Neese, Frank; Hansen, Andreas; Liakos, Dimitrios G. The Journal of Chemical Physics, Vol. 131, Issue 6 https://doi.org/10.1063/1.3173827	journal	January 2009
Extension of the method of moments of coupled-cluster equations to a multireference wave operator formalism Kowalski, Karol; Piecuch, Piotr Journal of Molecular Structure: THEOCHEM, Vol. 547, Issue 1-3 https://doi.org/10.1016/S0166-1280(01)00470-5	journal	July 2001
Size-extensivity correction for the state-specific multireference Brillouin–Wigner coupled-cluster theory Hubač, Ivan; Pittner, Jiřı́; Čársky, Petr The Journal of Chemical Physics, Vol. 112, Issue 20 https://doi.org/10.1063/1.481493	journal	May 2000
Multireference coupled cluster method based on the Brillouin-Wigner perturbation theory Čársky, Petr; Pittner, Jiří; Hubač, Ivan Theory and Applications of Computational Chemistry https://doi.org/10.1016/B978-044451719-7/50061-5	book	January 2005
Iterative universal state selective correction for the Brillouin-Wigner multireference coupled-cluster theory Banik, Subrata; Ravichandran, Lalitha; Brabec, Jiří The Journal of Chemical Physics, Vol. 142, Issue 11 https://doi.org/10.1063/1.4914311	journal	March 2015
Multireference state-specific Mukherjee's coupled cluster method with noniterative triexcitations using uncoupled approximation Bhaskaran-Nair, Kiran; Demel, Ondřej; Šmydke, Jan The Journal of Chemical Physics, Vol. 134, Issue 15 https://doi.org/10.1063/1.3573373	journal	April 2011
Universal state-selective corrections to multi-reference coupled-cluster theories with single and double excitations Brabec, Jiří; van Dam, Hubertus J. J.; Pittner, Jiří The Journal of Chemical Physics, Vol. 136, Issue 12 https://doi.org/10.1063/1.3692969	journal	March 2012
The ORCA program system: The ORCA program system Neese, Frank Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 1 https://doi.org/10.1002/wcms.81	journal	June 2011
Critical comparison of single-reference and multireference coupled-cluster methods: Geometry, harmonic frequencies, and excitation energies of N2O2 Tobita, Motoi; Perera, S. Ajith; Musial, Monika The Journal of Chemical Physics, Vol. 119, Issue 20 https://doi.org/10.1063/1.1619952	journal	November 2003
Multireference Brillouin–Wigner coupled cluster method with singles, doubles, and triples: Efficient implementation and comparison with approximate approaches Demel, Ondřej; Pittner, Jiří The Journal of Chemical Physics, Vol. 128, Issue 10 https://doi.org/10.1063/1.2832865	journal	March 2008
Kinetics of the Thermal Isomerization of Cyclopropane Chambers, Thomas Seal; Kistiakowsky, G. B. Journal of the American Chemical Society, Vol. 56, Issue 2 https://doi.org/10.1021/ja01317a036	journal	February 1934
A Local Pair Natural Orbital-Based Multireference Mukherjee’s Coupled Cluster Method Demel, Ondřej; Pittner, Jiří; Neese, Frank Journal of Chemical Theory and Computation, Vol. 11, Issue 7 https://doi.org/10.1021/acs.jctc.5b00334	journal	June 2015
Trimethylene and the addition of methylene to ethylene Hoffmann, Roald. Journal of the American Chemical Society, Vol. 90, Issue 6 https://doi.org/10.1021/ja01008a016	journal	March 1968
Temperature dependence of vibrational energy transfer in the “low” pressure competitive two-channel 1,1-cyclopropane-d2 system Klein, I. E.; Rabinovitch, B. S. Chemical Physics, Vol. 35, Issue 3 https://doi.org/10.1016/S0301-0104(78)85233-1	journal	December 1978

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