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Title: A MRCC study of the isomerisation of cyclopropane

Abstract

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.

Authors:
 [1];  [2];  [2];  [2];  [3];  [4];  [5];  [2]
+ Show Author Affiliations
  1. 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
  2. J. Heyrovsky Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, Prague 8, Czech Republic
  3. Institute of Inorganic Chemistry, Slovak Academy of Sciences, Bratislava, Slovakia
  4. Institute of Inorganic Chemistry, Slovak Academy of Sciences, Bratislava, Slovakia; Department of Inorganic Chemistry, Faculty of Natural Sciences, Comenius University, Bratislava, Slovakia
  5. William R. Wiley Environmental Molecular Sciences Laboratory, Battelle, Pacific Northwest National Laboratory, Richland, WA 99352, USA
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1416684
Report Number(s):
PNNL-SA-125730
Journal ID: ISSN 0026-8976; KP1704020
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Journal Name:
Molecular Physics
Additional Journal Information:
Journal Volume: 115; Journal Issue: 21-22; Journal ID: ISSN 0026-8976
Publisher:
Taylor & Francis
Country of Publication:
United States
Language:
English
Subject:
electronic structure theory

Citation Formats

Lang, Jakub, Švaňa, Matej, Demel, Ondřej, Brabec, Jiri, Kedžuch, Stanislav, Noga, Jozef, Kowalski, Karol, and Pittner, Jiří. A MRCC study of the isomerisation of cyclopropane. United States: N. p., 2017. Web. doi:10.1080/00268976.2017.1317112.
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Lang, Jakub, Švaňa, Matej, Demel, Ondřej, Brabec, Jiri, Kedžuch, Stanislav, Noga, Jozef, Kowalski, Karol, & Pittner, Jiří. A MRCC study of the isomerisation of cyclopropane. United States. doi:10.1080/00268976.2017.1317112.
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Lang, Jakub, Švaňa, Matej, Demel, Ondřej, Brabec, Jiri, Kedžuch, Stanislav, Noga, Jozef, Kowalski, Karol, and Pittner, Jiří. Thu . "A MRCC study of the isomerisation of cyclopropane". United States. doi:10.1080/00268976.2017.1317112.
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@article{osti_1416684,
title = {A MRCC study of the isomerisation of cyclopropane},
author = {Lang, Jakub and Švaňa, Matej and Demel, Ondřej and Brabec, Jiri and Kedžuch, Stanislav and Noga, Jozef and Kowalski, Karol and Pittner, Jiří},
abstractNote = {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.},
doi = {10.1080/00268976.2017.1317112},
journal = {Molecular Physics},
issn = {0026-8976},
number = 21-22,
volume = 115,
place = {United States},
year = {2017},
month = {1}
}
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Journal Article:
DOI:  10.1080/00268976.2017.1317112
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Works referenced in this record:

Parallel Implementation of Multireference Coupled-Cluster Theories Based on the Reference-Level Parallelism
journal, February 2012

  • Brabec, Jiří; Pittner, Jiří; van Dam, Hubertus J. J.
  • Journal of Chemical Theory and Computation, Vol. 8, Issue 2
  • DOI: 10.1021/ct200809m

Multireference Mukherjee’s coupled cluster method with triexcitations in the linked formulation: Efficient implementation and applications
journal, April 2010

  • Bhaskaran-Nair, Kiran; Demel, Ondřej; Pittner, Jiří
  • The Journal of Chemical Physics, Vol. 132, Issue 15
  • DOI: 10.1063/1.3376053

Hilbert space multireference coupled‐cluster methods. I. The single and double excitation model
journal, December 1991

  • Kucharski, Stanislaw A.; Bartlett, Rodney J.
  • The Journal of Chemical Physics, Vol. 95, Issue 11
  • DOI: 10.1063/1.461301

Full implementation and benchmark studies of Mukherjee’s state-specific multireference coupled-cluster ansatz
journal, February 2010

  • Das, Sanghamitra; Mukherjee, Debashis; Kállay, Mihály
  • The Journal of Chemical Physics, Vol. 132, Issue 7
  • DOI: 10.1063/1.3310288

A Multireference Coupled-Cluster Potential Energy Surface of Diazomethane, CH 2 N 2
journal, November 2005

  • Kerkines, Ioannis S. K.; Čársky, Petr; Mavridis, Aristides
  • The Journal of Physical Chemistry A, Vol. 109, Issue 44
  • DOI: 10.1021/jp054530z

Kinetics of the Thermal Isomerization of Cyclopropane
journal, February 1934

  • Chambers, Thomas Seal; Kistiakowsky, G. B.
  • Journal of the American Chemical Society, Vol. 56, Issue 2
  • DOI: 10.1021/ja01317a036

New classes of non-iterative energy corrections to multi-reference coupled-cluster energies
journal, December 2004

A universal state-selective approach to multireference coupled-cluster non-iterative corrections
journal, May 2011

  • Kowalski, Karol
  • The Journal of Chemical Physics, Vol. 134, Issue 19
  • DOI: 10.1063/1.3589896

Coupled-cluster method for multideterminantal reference states
journal, October 1981

Thermal Stereomutations of Cyclopropane and of Isotopically Labeled Cyclopropanes Assessed through ab Initio Computational Methods and Kinetic Isotope Effect Calculations
journal, August 1994

  • Baldwin, John E.; Yamaguchi, Yukio; Schaefer, Henry F.
  • The Journal of Physical Chemistry, Vol. 98, Issue 31
  • DOI: 10.1021/j100082a021

Iterative universal state selective correction for the Brillouin-Wigner multireference coupled-cluster theory
journal, March 2015

  • Banik, Subrata; Ravichandran, Lalitha; Brabec, Jiří
  • The Journal of Chemical Physics, Vol. 142, Issue 11
  • DOI: 10.1063/1.4914311

The Validity of the "Diradical" Hypothesis: Direct Femtoscond Studies of the Transition-State Structures
journal, November 1994

Extension of the method of moments of coupled-cluster equations to a multireference wave operator formalism
journal, July 2001

Model space incompleteness in multireference state-universal and state-selective coupled-cluster theories
journal, August 2010

Implementation of the multireference Brillouin-Wigner and Mukherjee's coupled cluster methods with non-iterative triple excitations utilizing reference-level parallelism
journal, September 2012

  • Bhaskaran-Nair, Kiran; Brabec, Jiří; Aprà, Edoardo
  • The Journal of Chemical Physics, Vol. 137, Issue 9
  • DOI: 10.1063/1.4747698

Kinetics of the Thermal Unimolecular Isomerization Reactions of Cyclopropane-d 2 1
journal, December 1960

  • Schlag, E. W.; Rabinovitch, B. S.
  • Journal of the American Chemical Society, Vol. 82, Issue 23
  • DOI: 10.1021/ja01508a008

Competitive collisional activation in vibrational energy transfer with cyclopropane-1t1-2,2d2. A three-channel system
journal, May 1982

Critical comparison of single-reference and multireference coupled-cluster methods: Geometry, harmonic frequencies, and excitation energies of N2O2
journal, November 2003

  • Tobita, Motoi; Perera, S. Ajith; Musial, Monika
  • The Journal of Chemical Physics, Vol. 119, Issue 20
  • DOI: 10.1063/1.1619952

Analytic gradient for the multireference Brillouin-Wigner coupled cluster method and for the state-universal multireference coupled cluster method
journal, September 2007

  • Pittner, Jiří; Šmydke, Jan
  • The Journal of Chemical Physics, Vol. 127, Issue 11
  • DOI: 10.1063/1.2770705

Parallel Calculation of CCSDT and Mk-MRCCSDT Energies
journal, July 2010

  • Prochnow, Eric; Harding, Michael E.; Gauss, Jürgen
  • Journal of Chemical Theory and Computation, Vol. 6, Issue 8
  • DOI: 10.1021/ct1002016

Coupled Cluster Study of Polycyclopentanes: Structure and Properties of C5H2n, n = 0-4
journal, January 2008

  • Veis, Libor; Čársky, Petr; Pittner, Jiří
  • Collection of Czechoslovak Chemical Communications, Vol. 73, Issue 11
  • DOI: 10.1135/cccc20081525

Impact of upwardly revised  Hf0 of primary, secondary, and tertiary radicals on mechanistic constructs in thermal reorganizations
journal, September 1981

  • Doering, W. v. E.
  • Proceedings of the National Academy of Sciences, Vol. 78, Issue 9
  • DOI: 10.1073/pnas.78.9.5279

The Singlet−Triplet Gap in Trimethylenmethane and the Ring-Opening of Methylenecyclopropane:  A Multireference Brillouin−Wigner Coupled Cluster Study
journal, October 2006

  • Brabec, Jiří; Pittner, Jiří
  • The Journal of Physical Chemistry A, Vol. 110, Issue 41
  • DOI: 10.1021/jp057546y

Potential surfaces for cyclopropane stereomutations: what a difference geminal fluorines make
journal, January 1994

  • Getty, Stephen J.; Hrovat, David A.; Xu, Jing Dong
  • Journal of the Chemical Society, Faraday Transactions, Vol. 90, Issue 12
  • DOI: 10.1039/ft9949001689

Organic transition state
journal, January 1972

  • Horsley, John A.; Jean, Yves; Moser, Carl
  • Journal of the American Chemical Society, Vol. 94, Issue 1
  • DOI: 10.1021/ja00756a053

Ab Initio Calculations of the Effects of Geminal Silyl Substituents on the Stereomutation of Cyclopropane and on the Singlet−Triplet Splitting in Trimethylene
journal, July 1998

  • Skancke, Anne; Hrovat, David A.; Borden, Weston Thatcher
  • Journal of the American Chemical Society, Vol. 120, Issue 28
  • DOI: 10.1021/ja980720u

Structural isomerization of cyclopropane: a new mechanism through propylidene
journal, January 1999

  • Bettinger, Holger F.; Rienstra-Kiracofe, Jonathan C.; Hoffman, Brian C.
  • Chemical Communications, Issue 16
  • DOI: 10.1039/a901886g

An explicitly correlated Mukherjee's state specific coupled cluster method: development and pilot applications
journal, January 2012

  • Demel, Ondřej; Kedžuch, Stanislav; Švaňa, Matej
  • Physical Chemistry Chemical Physics, Vol. 14, Issue 14
  • DOI: 10.1039/c2cp23198k

Development of a size-consistent state-specific multireference perturbation theory with relaxed model-space coefficients
journal, January 1999

Assessment of the single-root multireference Brillouin–Wigner coupled- cluster method: Test calculations on CH2, SiH2, and twisted ethylene
journal, June 1999

  • Pittner, Jiřı́; Nachtigall, Petr; Čársky, Petr
  • The Journal of Chemical Physics, Vol. 110, Issue 21
  • DOI: 10.1063/1.478961

Efficient and accurate local single reference correlation methods for high-spin open-shell molecules using pair natural orbitals
journal, December 2011

  • Hansen, Andreas; Liakos, Dimitrios G.; Neese, Frank
  • The Journal of Chemical Physics, Vol. 135, Issue 21
  • DOI: 10.1063/1.3663855

On the ground states of CaC and ZnC: A multireference Brillouin–Wigner coupled cluster study
journal, December 2002

  • Kerkines, Ioannis S. K.; Pittner, Jiřı́; Čársky, Petr
  • The Journal of Chemical Physics, Vol. 117, Issue 21
  • DOI: 10.1063/1.1516809

State-Specific Brillouin−Wigner Multireference Coupled Cluster Study of the Singlet−Triplet Separation in the Tetramethyleneethane Diradical
journal, March 2001

  • Pittner, Jiří; Nachtigall, Petr; Čársky, Petr
  • The Journal of Physical Chemistry A, Vol. 105, Issue 8
  • DOI: 10.1021/jp0032199

Towards the multireference Brillouin–Wigner coupled-clusters method with iterative connected triples: MR BWCCSDT-α approximation
journal, May 2005

  • Pittner, Jiří; Demel, Ondřej
  • The Journal of Chemical Physics, Vol. 122, Issue 18
  • DOI: 10.1063/1.1885446

Universal state-selective corrections to multi-reference coupled-cluster theories with single and double excitations
journal, March 2012

  • Brabec, Jiří; van Dam, Hubertus J. J.; Pittner, Jiří
  • The Journal of Chemical Physics, Vol. 136, Issue 12
  • DOI: 10.1063/1.3692969

Application of Hilbert-space coupled-cluster theory to simple ( H 2 ) 2 model systems: Planar models
journal, April 1993

Massively parallel implementation of the multireference Brillouin–Wigner CCSD method
journal, October 2011

  • Brabec, Jiří; Krishnamoorthy, Sriram; van Dam, Hubertus J. J.
  • Chemical Physics Letters, Vol. 514, Issue 4-6
  • DOI: 10.1016/j.cplett.2011.08.016

Orthogonally spin-adapted multi-reference Hilbert space coupled-cluster formalism: diagrammatic formulation
journal, January 1992

  • Piecuch, Piotr; Paldus, Josef
  • Theoretica Chimica Acta, Vol. 83, Issue 1-2
  • DOI: 10.1007/BF01113244

Multireference F12 coupled cluster theory: The Brillouin-Wigner approach with single and double excitations
journal, August 2011

The performance of the multireference Brillouin–Wigner coupled cluster singles and doubles method on the insertion of Be into H2
journal, March 2004

  • Pittner, Jiřı́; Gonzalez, Haydee Valdés; Gdanitz, Robert J.
  • Chemical Physics Letters, Vol. 386, Issue 1-3
  • DOI: 10.1016/j.cplett.2003.12.082

Multireference coupled cluster study of the oxyallyl diradical
journal, June 2012

Communication: Application of state-specific multireference coupled cluster methods to core-level excitations
journal, November 2012

  • Brabec, Jiří; Bhaskaran-Nair, Kiran; Govind, Niranjan
  • The Journal of Chemical Physics, Vol. 137, Issue 17
  • DOI: 10.1063/1.4764355

The chemistry of trimethylenemethanes, a new class of biradical reactive intermediates
journal, December 1978

Geometrical and Structural Unimolecular Isomerization of Sym ‐Cyclopropane‐ d 2
journal, March 1958

  • Rabinovitch, B. S.; Schlag, E. W.; Wiberg, K. B.
  • The Journal of Chemical Physics, Vol. 28, Issue 3
  • DOI: 10.1063/1.1744165

Perturbative triples corrections in state-specific multireference coupled cluster theory
journal, February 2010

  • Evangelista, Francesco A.; Prochnow, Eric; Gauss, Jürgen
  • The Journal of Chemical Physics, Vol. 132, Issue 7
  • DOI: 10.1063/1.3305335

Multireference state-specific Mukherjee’s coupled cluster method with noniterative triexcitations
journal, November 2008

  • Bhaskaran-Nair, Kiran; Demel, Ondřej; Pittner, Jiří
  • The Journal of Chemical Physics, Vol. 129, Issue 18
  • DOI: 10.1063/1.3006401

Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method
journal, March 2009

  • Neese, Frank; Wennmohs, Frank; Hansen, Andreas
  • The Journal of Chemical Physics, Vol. 130, Issue 11
  • DOI: 10.1063/1.3086717

Unitary group adapted state-specific multi-reference coupled cluster theory: Formulation and pilot numerical applications
journal, July 2012

  • Maitra, Rahul; Sinha, Debalina; Mukherjee, Debashis
  • The Journal of Chemical Physics, Vol. 137, Issue 2
  • DOI: 10.1063/1.4731341

Application of Hilbert-space coupled-cluster theory to simple ( H 2 ) 2 model systems. II. Nonplanar models
journal, May 1994

High-order excitations in state-universal and state-specific multireference coupled cluster theories: Model systems
journal, October 2006

  • Evangelista, Francesco A.; Allen, Wesley D.; Schaefer, Henry F.
  • The Journal of Chemical Physics, Vol. 125, Issue 15
  • DOI: 10.1063/1.2357923

The ORCA program system: The ORCA program system
journal, June 2011

  • Neese, Frank
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 1
  • DOI: 10.1002/wcms.81

Multireference Brillouin−Wigner Coupled Cluster Singles and Doubles Study of the Singlet−Triplet Separation in Alkylcarbenes †
journal, April 2004

  • Demel, Ondřej; Pittner, Jiří; Čársky, Petr
  • The Journal of Physical Chemistry A, Vol. 108, Issue 15
  • DOI: 10.1021/jp037135m

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
journal, January 1989

  • Dunning, Thom H.
  • The Journal of Chemical Physics, Vol. 90, Issue 2
  • DOI: 10.1063/1.456153

The multireference coupled‐cluster method in Hilbert space: An incomplete model space application to the LiH molecule
journal, September 1991

  • Balková, A.; Kucharski, S. A.; Meissner, L.
  • The Journal of Chemical Physics, Vol. 95, Issue 6
  • DOI: 10.1063/1.461754

Multireference general-model-space state-universal and state-specific coupled-cluster approaches to excited states
journal, November 2010

  • Li, Xiangzhu; Paldus, Josef
  • The Journal of Chemical Physics, Vol. 133, Issue 18
  • DOI: 10.1063/1.3494538

The Electronic Structure of some Intermediates and Transition States in Organic Reactions*
journal, February 1966

Multireference Brillouin-Wigner Coupled Cluster Singles and Doubles (MRBWCCSD) and Multireference Doubles Configuration Interaction (MRD-CI) Calculations for the Bergman Cyclization Reaction
journal, January 2003

  • Puiggros, Oscar Rey; Pittner, Jiří; Čársky, Petr
  • Collection of Czechoslovak Chemical Communications, Vol. 68, Issue 12
  • DOI: 10.1135/cccc20032309

Effects of through-bond and through-space interactions on singlet-triplet energy gaps in localized biradicals
journal, January 1983

  • Goldberg, Aaron H.; Dougherty, Dennis A.
  • Journal of the American Chemical Society, Vol. 105, Issue 2
  • DOI: 10.1021/ja00340a023

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
journal, September 2010

  • Valiev, M.; Bylaska, E. J.; Govind, N.
  • Computer Physics Communications, Vol. 181, Issue 9, p. 1477-1489
  • DOI: 10.1016/j.cpc.2010.04.018

A Hilbert space multi-reference coupled-cluster study of the H4 model system
journal, January 1991

  • Balkov�, A.; Kucharski, S. A.; Meissner, L.
  • Theoretica Chimica Acta, Vol. 80, Issue 4-5
  • DOI: 10.1007/BF01117417

Lifetime of Trimethylene Calculated by Variational Unimolecular Rate Theory
journal, January 1996

  • Doubleday, Charles
  • The Journal of Physical Chemistry, Vol. 100, Issue 9
  • DOI: 10.1021/jp9528471

Perturbative triples correction for explicitly correlated Mukherjee’s state-specific coupled cluster method
journal, September 2013

Multireference coupled-cluster calculations on the energy of activation in the automerization of cyclobutadiene: Assessment of the state-specific multireference Brillouin–Wigner theory
journal, May 2000

  • Sancho-Garcı́a, Juan Carlos; Pittner, Jiřı́; Čársky, Petr
  • The Journal of Chemical Physics, Vol. 112, Issue 20
  • DOI: 10.1063/1.481494

Multireference state-specific Mukherjee's coupled cluster method with noniterative triexcitations using uncoupled approximation
journal, April 2011

  • Bhaskaran-Nair, Kiran; Demel, Ondřej; Šmydke, Jan
  • The Journal of Chemical Physics, Vol. 134, Issue 15
  • DOI: 10.1063/1.3573373

Size-extensivity correction for the state-specific multireference Brillouin–Wigner coupled-cluster theory
journal, May 2000

  • Hubač, Ivan; Pittner, Jiřı́; Čársky, Petr
  • The Journal of Chemical Physics, Vol. 112, Issue 20
  • DOI: 10.1063/1.481493

Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis
journal, January 2009

  • Neese, Frank; Hansen, Andreas; Liakos, Dimitrios G.
  • The Journal of Chemical Physics, Vol. 131, Issue 6
  • DOI: 10.1063/1.3173827

Development and applications of a unitary group adapted state specific multi-reference coupled cluster theory with internally contracted treatment of inactive double excitations
journal, September 2012

  • Sinha, Debalina; Maitra, Rahul; Mukherjee, Debashis
  • The Journal of Chemical Physics, Vol. 137, Issue 9
  • DOI: 10.1063/1.4747702

Perturbative universal state-selective correction for state-specific multi-reference coupled cluster methods
journal, October 2016

  • Brabec, Jiri; Banik, Subrata; Kowalski, Karol
  • The Journal of Chemical Physics, Vol. 145, Issue 16
  • DOI: 10.1063/1.4965826

Trimethylene and the addition of methylene to ethylene
journal, March 1968

  • Hoffmann, Roald.
  • Journal of the American Chemical Society, Vol. 90, Issue 6
  • DOI: 10.1021/ja01008a016

A Local Pair Natural Orbital-Based Multireference Mukherjee’s Coupled Cluster Method
journal, June 2015

  • Demel, Ondřej; Pittner, Jiří; Neese, Frank
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 7
  • DOI: 10.1021/acs.jctc.5b00334

A size-consistent state-specific multireference coupled cluster theory: Formal developments and molecular applications
journal, April 1999

  • Mahapatra, Uttam Sinha; Datta, Barnali; Mukherjee, Debashis
  • The Journal of Chemical Physics, Vol. 110, Issue 13
  • DOI: 10.1063/1.478523

Multi-reference Brillouin–Wigner coupled-cluster method with a general model space
journal, August 2005

  • Pittner *, JI[rbreve]Í; Li, Xiangzhu; Paldus, Josef
  • Molecular Physics, Vol. 103, Issue 15-16
  • DOI: 10.1080/01449290500102169

Uncoupled multireference state-specific Mukherjee’s coupled cluster method with triexcitations
journal, October 2010

  • Demel, Ondřej; Bhaskaran-Nair, Kiran; Pittner, Jiří
  • The Journal of Chemical Physics, Vol. 133, Issue 13
  • DOI: 10.1063/1.3495679

An exponential multireference wave-function Ansatz
journal, August 2005

  • Hanrath, Michael
  • The Journal of Chemical Physics, Vol. 123, Issue 8
  • DOI: 10.1063/1.1953407

Towards large-scale calculations with State-Specific Multireference Coupled Cluster methods: Studies on dodecane, naphthynes, and polycarbenes
journal, July 2012

Stereomutation of cyclopropane revisited. An ab initio investigation of the potential surface and calculation of secondary isotope effects
journal, March 1992

  • Getty, Stephen J.; Davidson, Ernest R.; Borden, Weston Thatcher
  • Journal of the American Chemical Society, Vol. 114, Issue 6
  • DOI: 10.1021/ja00032a023

Coupling term derivation and general implementation of state-specific multireference coupled cluster theories
journal, July 2007

  • Evangelista, Francesco A.; Allen, Wesley D.; Schaefer, Henry F.
  • The Journal of Chemical Physics, Vol. 127, Issue 2
  • DOI: 10.1063/1.2743014

Multireference Brillouin-Wigner coupled clusters method with noniterative perturbative connected triples
journal, April 2006

  • Demel, Ondřej; Pittner, Jiří
  • The Journal of Chemical Physics, Vol. 124, Issue 14
  • DOI: 10.1063/1.2192508

Triple excitations in state-specific multireference coupled cluster theory: Application of Mk-MRCCSDT and Mk-MRCCSDT-n methods to model systems
journal, March 2008

  • Evangelista, Francesco A.; Simmonett, Andrew C.; Allen, Wesley D.
  • The Journal of Chemical Physics, Vol. 128, Issue 12
  • DOI: 10.1063/1.2834927

Fragen der organischen Chemie. I. Die Geschwindigkeit von Ringsprengungen in Gasen. Trimethylenisomerisation
journal, June 1922

The r e Structure of Cyclopropane
journal, February 2000

  • Gauss, Jürgen; Cremer, Dieter; Stanton, John F.
  • The Journal of Physical Chemistry A, Vol. 104, Issue 6
  • DOI: 10.1021/jp993189d
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