Coupled cluster valence bond theory for open-shell systems with application to very long range strong correlation in a polycarbene dimer
Abstract
Here, the Coupled Cluster Valence Bond (CCVB) method, previously presented for closed-shell (CS) systems, is extended to open-shell (OS) systems. The theoretical development is based on embedding the basic OS CCVB wavefunction in a fictitious singlet super-system. This approach reveals that the OS CCVB amplitude equations are quite similar to those of CS CCVB, and thus that OS CCVB requires the same level of computational effort as CS CCVB, which is an inexpensive method. We present qualitatively correct CCVB potential energy curves for all low-lying spin states of P2 and Mn2+. CCVB is successfully applied to the low-lying spin states of some model linear polycarbenes, systems that appear to be a hindrance to standard density functionals. We examine an octa-carbene dimer in a side-by-side orientation, which, in the monomer dissociation limit, exhibits maximal strong correlation over the length of the polycarbene.
- Authors:
-
- Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1477258
- Alternate Identifier(s):
- OSTI ID: 1369578
- Grant/Contract Number:
- AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 147; Journal Issue: 2; Related Information: © 2017 Author(s).; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Small, David W., and Head-Gordon, Martin. Coupled cluster valence bond theory for open-shell systems with application to very long range strong correlation in a polycarbene dimer. United States: N. p., 2017.
Web. doi:10.1063/1.4991797.
Small, David W., & Head-Gordon, Martin. Coupled cluster valence bond theory for open-shell systems with application to very long range strong correlation in a polycarbene dimer. United States. https://doi.org/10.1063/1.4991797
Small, David W., and Head-Gordon, Martin. Fri .
"Coupled cluster valence bond theory for open-shell systems with application to very long range strong correlation in a polycarbene dimer". United States. https://doi.org/10.1063/1.4991797. https://www.osti.gov/servlets/purl/1477258.
@article{osti_1477258,
title = {Coupled cluster valence bond theory for open-shell systems with application to very long range strong correlation in a polycarbene dimer},
author = {Small, David W. and Head-Gordon, Martin},
abstractNote = {Here, the Coupled Cluster Valence Bond (CCVB) method, previously presented for closed-shell (CS) systems, is extended to open-shell (OS) systems. The theoretical development is based on embedding the basic OS CCVB wavefunction in a fictitious singlet super-system. This approach reveals that the OS CCVB amplitude equations are quite similar to those of CS CCVB, and thus that OS CCVB requires the same level of computational effort as CS CCVB, which is an inexpensive method. We present qualitatively correct CCVB potential energy curves for all low-lying spin states of P2 and Mn2+. CCVB is successfully applied to the low-lying spin states of some model linear polycarbenes, systems that appear to be a hindrance to standard density functionals. We examine an octa-carbene dimer in a side-by-side orientation, which, in the monomer dissociation limit, exhibits maximal strong correlation over the length of the polycarbene.},
doi = {10.1063/1.4991797},
journal = {Journal of Chemical Physics},
number = 2,
volume = 147,
place = {United States},
year = {Fri Jul 14 00:00:00 EDT 2017},
month = {Fri Jul 14 00:00:00 EDT 2017}
}
Web of Science
Works referenced in this record:
Applications of spin-coupled valence bond theory
journal, July 1991
- Cooper, David L.; Gerratt, Joseph.; Raimondi, Mario.
- Chemical Reviews, Vol. 91, Issue 5
Magnetic behavior of nonet tetracarbene as a model for one-dimensional organic ferromagnets
journal, February 1986
- Sugawara, Tadashi.; Bandow, Shunji.; Kimura, Keisaku.
- Journal of the American Chemical Society, Vol. 108, Issue 3
Theoretical studies of the first‐ and second‐row transition‐metal methyls and their positive ions
journal, August 1989
- Bauschlicher, Charles W.; Langhoff, Stephen R.; Partridge, Harry
- The Journal of Chemical Physics, Vol. 91, Issue 4
Systematic optimization of long-range corrected hybrid density functionals
journal, February 2008
- Chai, Jeng-Da; Head-Gordon, Martin
- The Journal of Chemical Physics, Vol. 128, Issue 8
Design, preparation and ESR detection of a ground-state nonet hydrocarbon as a model for one-dimensional organic ferromagnets
journal, June 1983
- Teki, Yoshio; Takui, Takeji; Itoh, Koichi
- Journal of the American Chemical Society, Vol. 105, Issue 11
Active-space two-electron reduced-density-matrix method: Complete active-space calculations without diagonalization of the N-electron Hamiltonian
journal, October 2008
- Gidofalvi, Gergely; Mazziotti, David A.
- The Journal of Chemical Physics, Vol. 129, Issue 13
The Description of Chemical Bonding From AB Initio Calculations
journal, October 1978
- Goddard, W. A.; Harding, L. B.
- Annual Review of Physical Chemistry, Vol. 29, Issue 1
Electron spin resonance of an aromatic hydrocarbon in its quintet ground state
journal, July 1967
- Itoh, K.
- Chemical Physics Letters, Vol. 1, Issue 5
Tractable spin-pure methods for bond breaking: Local many-electron spin-vector sets and an approximate valence bond model
journal, February 2009
- Small, David W.; Head-Gordon, Martin
- The Journal of Chemical Physics, Vol. 130, Issue 8
Basis Set Exchange: A Community Database for Computational Sciences
journal, March 2007
- Schuchardt, Karen L.; Didier, Brett T.; Elsethagen, Todd
- Journal of Chemical Information and Modeling, Vol. 47, Issue 3
How to select active space for multiconfigurational quantum chemistry?
journal, April 2011
- Veryazov, Valera; Malmqvist, Per Åke; Roos, Björn O.
- International Journal of Quantum Chemistry, Vol. 111, Issue 13
Photodissociation of the dimanganese ion: Mn2+: a route to the energetics of metal clusters
journal, December 1985
- Jarrold, Martin F.; Illies, Andreas J.; Bowers, Michael T.
- Journal of the American Chemical Society, Vol. 107, Issue 25
Quasi-degenerate perturbation theory withgeneral multiconfiguration self-consistent field reference functions
journal, June 2002
- Nakano, Haruyuki; Uchiyama, Ryuma; Hirao, Kimihiko
- Journal of Computational Chemistry, Vol. 23, Issue 12
Combining the Complete Active Space Self-Consistent Field Method and the Full Configuration Interaction Quantum Monte Carlo within a Super-CI Framework, with Application to Challenging Metal-Porphyrins
journal, February 2016
- Li Manni, Giovanni; Smart, Simon D.; Alavi, Ali
- Journal of Chemical Theory and Computation, Vol. 12, Issue 3
Assessing the Accuracy of New Geminal-Based Approaches
journal, April 2014
- Tecmer, Paweł; Boguslawski, Katharina; Johnson, Paul A.
- The Journal of Physical Chemistry A, Vol. 118, Issue 39
A Fast Implementation of Perfect Pairing and Imperfect Pairing Using the Resolution of the Identity Approximation
journal, January 2006
- Sodt, Alex; Beran, Greg J. O.; Jung, Yousung
- Journal of Chemical Theory and Computation, Vol. 2, Issue 2
Neutral, Anionic, and Cationic Manganese Dimers through Density Functional Theory
journal, March 2016
- Barborini, Matteo
- The Journal of Physical Chemistry A, Vol. 120, Issue 10
Density Functional Theory of Electronic Structure
journal, January 1996
- Kohn, W.; Becke, A. D.; Parr, R. G.
- The Journal of Physical Chemistry, Vol. 100, Issue 31
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
journal, September 2014
- Shao, Yihan; Gan, Zhengting; Epifanovsky, Evgeny
- Molecular Physics, Vol. 113, Issue 2
Organic Diradicals and Polyradicals: From Spin Coupling to Magnetism?
journal, June 1994
- Rajca, Andrzej
- Chemical Reviews, Vol. 94, Issue 4
Møller-Plesset perturbation theory: from small molecule methods to methods for thousands of atoms: Møller-Plesset perturbation theory
journal, May 2011
- Cremer, Dieter
- Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 1, Issue 4
Spin-Coupled Theory for ‘ N Electrons in M Orbitals’ Active Spaces
journal, June 2012
- Karadakov, Peter B.; Cooper, David L.; Duke, Brian J.
- The Journal of Physical Chemistry A, Vol. 116, Issue 26
Are atoms intrinsic to molecular electronic wavefunctions? I. The FORS model
journal, September 1982
- Ruedenberg, Klaus; Schmidt, Michael W.; Gilbert, Mary M.
- Chemical Physics, Vol. 71, Issue 1
The radical character of the acenes: A density matrix renormalization group study
journal, October 2007
- Hachmann, Johannes; Dorando, Jonathan J.; Avilés, Michael
- The Journal of Chemical Physics, Vol. 127, Issue 13
Geminal model chemistry. IV. Variational and size consistent pure spin states
journal, July 2007
- Rassolov, Vitaly A.; Xu, Feng
- The Journal of Chemical Physics, Vol. 127, Issue 4
Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations
journal, February 2002
- Weigend, Florian; Köhn, Andreas; Hättig, Christof
- The Journal of Chemical Physics, Vol. 116, Issue 8
Spin control in organic molecules
journal, March 1991
- Dougherty, Dennis A.
- Accounts of Chemical Research, Vol. 24, Issue 3
High-spin carbenes
journal, May 1988
- Alexander, S. A.; Klein, D. J.
- Journal of the American Chemical Society, Vol. 110, Issue 11
SG-0: A small standard grid for DFT quadrature on large systems
journal, January 2006
- Chien, Siu-Hung; Gill, Peter M. W.
- Journal of Computational Chemistry, Vol. 27, Issue 6
Challenges for Density Functional Theory
journal, December 2011
- Cohen, Aron J.; Mori-Sánchez, Paula; Yang, Weitao
- Chemical Reviews, Vol. 112, Issue 1
Symmetry breaking in benzene and larger aromatic molecules within generalized valence bond coupled cluster methods
journal, January 2008
- Lawler, Keith V.; Beran, Gregory J. O.; Head-Gordon, Martin
- The Journal of Chemical Physics, Vol. 128, Issue 2
Highly multireferenced arynes studied with large active spaces using two-electron reduced density matrices
journal, January 2009
- Greenman, Loren; Mazziotti, David A.
- The Journal of Chemical Physics, Vol. 130, Issue 18
Unusual magnetic properties of mixed-valence system: Multiconfigurational method theoretical study on Mn2+ cation
journal, October 2005
- Wang, Bingwu; Chen, Zhida
- The Journal of Chemical Physics, Vol. 123, Issue 13
Post-modern valence bond theory for strongly correlated electron spins
journal, January 2011
- Small, David W.; Head-Gordon, Martin
- Physical Chemistry Chemical Physics, Vol. 13, Issue 43
A new wavefunction hierarchy for interacting geminals
journal, November 2016
- Limacher, Peter A.
- The Journal of Chemical Physics, Vol. 145, Issue 19
RI-MP2: optimized auxiliary basis sets and demonstration of efficiency
journal, September 1998
- Weigend, Florian; Häser, Marco; Patzelt, Holger
- Chemical Physics Letters, Vol. 294, Issue 1-3
A New Mean-Field Method Suitable for Strongly Correlated Electrons: Computationally Facile Antisymmetric Products of Nonorthogonal Geminals
journal, February 2013
- Limacher, Peter A.; Ayers, Paul W.; Johnson, Paul A.
- Journal of Chemical Theory and Computation, Vol. 9, Issue 3
Quintet ground states of m-dicarbene and m-dinitrene compounds
journal, September 1967
- Wasserman, Edel.; Murray, Robert Wallace.; Yager, William A.
- Journal of the American Chemical Society, Vol. 89, Issue 19
Implementation of generalized valence bond-inspired coupled cluster theories
journal, November 2002
- Van Voorhis, Troy; Head-Gordon, Martin
- The Journal of Chemical Physics, Vol. 117, Issue 20
Large-Scale Variational Two-Electron Reduced-Density-Matrix-Driven Complete Active Space Self-Consistent Field Methods
journal, April 2016
- Fosso-Tande, Jacob; Nguyen, Truong-Son; Gidofalvi, Gergely
- Journal of Chemical Theory and Computation, Vol. 12, Issue 5
Are atoms sic to molecular electronic wavefunctions? II. Analysis of fors orbitals
journal, September 1982
- Ruedenberg, Klaus; Schmidt, Michael W.; Gilbert, Mary M.
- Chemical Physics, Vol. 71, Issue 1
Spin-coupled valence bond theory
journal, January 1988
- Cooper, D. L.; Gerratt, J.; Raimondi, M.
- International Reviews in Physical Chemistry, Vol. 7, Issue 1
Computational quantum chemistry for single Heisenberg spin couplings made simple: Just one spin flip required
journal, October 2014
- Mayhall, Nicholas J.; Head-Gordon, Martin
- The Journal of Chemical Physics, Vol. 141, Issue 13
Communication: Novel quantum states of electron spins in polycarbenes from ab initio density matrix renormalization group calculations
journal, September 2010
- Mizukami, Wataru; Kurashige, Yuki; Yanai, Takeshi
- The Journal of Chemical Physics, Vol. 133, Issue 9
Density functional study of intramolecular ferromagnetic interaction through m -phenylene coupling unit (I): UBLYP, UB3LYP, and UHF calculations
journal, September 2000
- Mitani, Masaki; Mori, Hiroki; Takano, Yu
- The Journal of Chemical Physics, Vol. 113, Issue 10
Direct observation of high-spin states in manganese dimer and trimer cations by x-ray magnetic circular dichroism spectroscopy in an ion trap
journal, June 2015
- Zamudio-Bayer, V.; Hirsch, K.; Langenberg, A.
- The Journal of Chemical Physics, Vol. 142, Issue 23
Coupled-Cluster Valence-Bond Singles and Doubles for Strongly Correlated Systems: Block-Tensor Based Implementation and Application to Oligoacenes
journal, January 2017
- Lee, Joonho; Small, David W.; Epifanovsky, Evgeny
- Journal of Chemical Theory and Computation, Vol. 13, Issue 2
Cost-effective description of strong correlation: Efficient implementations of the perfect quadruples and perfect hextuples models
journal, October 2016
- Lehtola, Susi; Parkhill, John; Head-Gordon, Martin
- The Journal of Chemical Physics, Vol. 145, Issue 13
SS p G: A strongly orthogonal geminal method with relaxed strong orthogonality
journal, October 2014
- Cagg, Brett A.; Rassolov, Vitaly A.
- The Journal of Chemical Physics, Vol. 141, Issue 16
Pseudospectral contracted configuration interaction from a generalized valence bond reference
journal, August 1994
- Murphy, Robert B.; Friesner, Richard A.; Ringnalda, Murco N.
- The Journal of Chemical Physics, Vol. 101, Issue 4
Quasidegenerate perturbation theory with multiconfigurational self‐consistent‐field reference functions
journal, November 1993
- Nakano, Haruyuki
- The Journal of Chemical Physics, Vol. 99, Issue 10
A geometric approach to direct minimization
journal, June 2002
- Van Voorhis, Troy; Head-Gordon, Martin
- Molecular Physics, Vol. 100, Issue 11
Novel methods for configuration interaction and orbital optimization for wave functions containing non-orthogonal orbitals with applications to the chromium dimer and trimer
journal, September 2015
- Olsen, Jeppe
- The Journal of Chemical Physics, Vol. 143, Issue 11
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
A tractable and accurate electronic structure method for static correlations: The perfect hextuples model
journal, July 2010
- Parkhill, John A.; Head-Gordon, Martin
- The Journal of Chemical Physics, Vol. 133, Issue 2
A geminal model chemistry
journal, October 2002
- Rassolov, Vitaly A.
- The Journal of Chemical Physics, Vol. 117, Issue 13
The ferromagnetic Mn + 2 molecule
journal, October 1988
- Van Zee, R. J.; Weltner, W.
- The Journal of Chemical Physics, Vol. 89, Issue 7
Connections between coupled cluster and generalized valence bond theories
journal, November 2001
- Van Voorhis, Troy; Head-Gordon, Martin
- The Journal of Chemical Physics, Vol. 115, Issue 17
The Density Matrix Renormalization Group in Quantum Chemistry
journal, May 2011
- Chan, Garnet Kin-Lic; Sharma, Sandeep
- Annual Review of Physical Chemistry, Vol. 62, Issue 1
Multireference Møller—Plesset perturbation theory for high-spin open-shell systems
journal, August 1992
- Hirao, K.
- Chemical Physics Letters, Vol. 196, Issue 5
Are atoms intrinsic to molecular electronic wavefunctions? III. Analysis of FORS configurations
journal, September 1982
- Ruedenberg, Klaus; Schmidt, Michael W.; Gilbert, Mary M.
- Chemical Physics, Vol. 71, Issue 1
Coupled Cluster Valence Bond Method: Efficient Computer Implementation and Application to Multiple Bond Dissociations and Strong Correlations in the Acenes
journal, April 2014
- Small, David W.; Lawler, Keith V.; Head-Gordon, Martin
- Journal of Chemical Theory and Computation, Vol. 10, Issue 5
The Construction and Interpretation of Mcscf Wavefunctions
journal, October 1998
- Schmidt, Michael W.; Gordon, Mark S.
- Annual Review of Physical Chemistry, Vol. 49, Issue 1
The complete active space SCF (CASSCF) method in a Newton–Raphson formulation with application to the HNO molecule
journal, February 1981
- Siegbahn, Per E. M.; Almlöf, Jan; Heiberg, Anders
- The Journal of Chemical Physics, Vol. 74, Issue 4
Magnetic behavior of nonet tetracarbene, m-phenylenebis((diphenylmethylen-3-yl)methylene)
journal, October 1984
- Sugawara, Tadashi; Bandow, Shunji; Kimura, Keisaku
- Journal of the American Chemical Society, Vol. 106, Issue 21
The perfect quadruples model for electron correlation in a valence active space
journal, February 2009
- Parkhill, John A.; Lawler, Keith; Head-Gordon, Martin
- The Journal of Chemical Physics, Vol. 130, Issue 8
Pseudospectral generalized valence‐bond calculations: Application to methylene, ethylene, and silylene
journal, June 1990
- Langlois, Jean‐Marc; Muller, Richard P.; Coley, Terry R.
- The Journal of Chemical Physics, Vol. 92, Issue 12
GVB-RP: A reliable MCSCF wave function for large systems
journal, January 1999
- Faglioni, Francesco; Goddard, William A.
- International Journal of Quantum Chemistry, Vol. 73, Issue 1
Size-consistent wave functions for nondynamical correlation energy: The valence active space optimized orbital coupled-cluster doubles model
journal, December 1998
- Krylov, Anna I.; Sherrill, C. David; Byrd, Edward F. C.
- The Journal of Chemical Physics, Vol. 109, Issue 24
Electronic states of the manganese dimer ion probed by photodissociation spectroscopy
journal, June 2001
- Terasaki, Akira; Matsushita, Akira; Tono, Kensuke
- The Journal of Chemical Physics, Vol. 114, Issue 21
A Comparison of the Super-CI and the Newton-Raphson Scheme in the Complete Active Space SCF Method
journal, January 1980
- Siegbahn, Per; Heiberg, Anders; Roos, Björn
- Physica Scripta, Vol. 21, Issue 3-4
Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993
- Becke, Axel D.
- The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652
The Complete Active Space Self-Consistent Field Method and its Applications in Electronic Structure Calculations
book, January 1987
- Roos, Björn O.
- Advances in Chemical Physics
A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach
journal, May 1980
- Roos, Björn O.; Taylor, Peter R.; Sigbahn, Per E. M.
- Chemical Physics, Vol. 48, Issue 2
From Persistent Triplet Carbenes to Persistent High-Spin Polycarbenes
journal, January 2007
- Itoh, Tetsuji; Hirai, Katsuyuki; Tomioka, Hideo
- Bulletin of the Chemical Society of Japan, Vol. 80, Issue 1
Restricted active space spin-flip (RAS-SF) with arbitrary number of spin-flips
journal, January 2013
- Bell, Franziska; Zimmerman, Paul M.; Casanova, David
- Phys. Chem. Chem. Phys., Vol. 15, Issue 1
General atomic and molecular electronic structure system
journal, November 1993
- Schmidt, Michael W.; Baldridge, Kim K.; Boatz, Jerry A.
- Journal of Computational Chemistry, Vol. 14, Issue 11, p. 1347-1363
The role of databases in support of computational chemistry calculations
journal, October 1996
- Feller, David
- Journal of Computational Chemistry, Vol. 17, Issue 13
Preparation and ESR detection of a ground-state nonet hydrocarbon as a model for one-dimensional organic ferromagnets
journal, April 1986
- Teki, Yoshio.; Takui, Takeji.; Itoh, Koichi.
- Journal of the American Chemical Society, Vol. 108, Issue 9
Size Consistency Error in the Antisymmetric Geminal Power Wave Function can be Completely Removed
journal, November 2012
- Neuscamman, Eric
- Physical Review Letters, Vol. 109, Issue 20
Spin Symmetry and Size Consistency of Strongly Orthogonal Geminals
journal, June 2015
- Jeszenszki, Péter; Surján, Péter R.; Szabados, Ágnes
- Journal of Chemical Theory and Computation, Vol. 11, Issue 7
Robust and variational fitting
journal, January 2000
- Dunlap, Brett I.
- Physical Chemistry Chemical Physics, Vol. 2, Issue 10
Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
journal, September 2012
- Klimeš, Jiří; Michaelides, Angelos
- The Journal of Chemical Physics, Vol. 137, Issue 12
Studies of organic di-, oligo-, and polyradicals by means of their bulk magnetic properties
journal, June 1993
- Iwamura, Hiizu; Koga, Noboru
- Accounts of Chemical Research, Vol. 26, Issue 6
Towards large-scale calculations with State-Specific Multireference Coupled Cluster methods: Studies on dodecane, naphthynes, and polycarbenes
journal, July 2012
- Brabec, Jiří; Bhaskaran-Nair, Kiran; Kowalski, Karol
- Chemical Physics Letters, Vol. 542
ω B97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation
journal, June 2016
- Mardirossian, Narbe; Head-Gordon, Martin
- The Journal of Chemical Physics, Vol. 144, Issue 21
A fusion of the closed-shell coupled cluster singles and doubles method and valence-bond theory for bond breaking
journal, September 2012
- Small, David W.; Head-Gordon, Martin
- The Journal of Chemical Physics, Vol. 137, Issue 11
The restricted active space self-consistent-field method, implemented with a split graph unitary group approach
journal, July 1990
- Malmqvist, Per Aake.; Rendell, Alistair.; Roos, Bjoern O.
- The Journal of Physical Chemistry, Vol. 94, Issue 14
Gaussian Basis Set for Molecular Wavefunctions Containing Third‐Row Atoms
journal, February 1970
- Wachters, A. J. H.
- The Journal of Chemical Physics, Vol. 52, Issue 3
Design, preparation, and electron spin resonance detection of a ground-state undecet (S = 5) hydrocarbon
journal, May 1990
- Fujita, Ikuo; Teki, Yoshio; Takui, Takeji
- Journal of the American Chemical Society, Vol. 112, Issue 10
Subtractive manufacturing with geminal powers:making good use of a bad wave function
journal, December 2015
- Neuscamman, Eric
- Molecular Physics, Vol. 114, Issue 5
Modern valence bond theory
journal, January 1997
- Gerratt, J.; Cooper, D. L.; Karadakov, P. B.
- Chemical Society Reviews, Vol. 26, Issue 2
Restricted active space spin-flip configuration interaction approach: theory, implementation and examples
journal, January 2009
- Casanova, David; Head-Gordon, Martin
- Physical Chemistry Chemical Physics, Vol. 11, Issue 42
Does B3LYP correctly describe magnetism of manganese complexes with various oxidation numbers and various structural motifs?
journal, January 2012
- Yamanaka, Shusuke; Kanda, Keita; Saito, Toru
- Chemical Physics Letters, Vol. 519-520
Multireference Møller—Plesset method
journal, March 1992
- Hirao, K.
- Chemical Physics Letters, Vol. 190, Issue 3-4
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
journal, January 1988
- Lee, Chengteh; Yang, Weitao; Parr, Robert G.
- Physical Review B, Vol. 37, Issue 2
Orbital optimization in the density matrix renormalization group, with applications to polyenes and β-carotene
journal, April 2008
- Ghosh, Debashree; Hachmann, Johannes; Yanai, Takeshi
- The Journal of Chemical Physics, Vol. 128, Issue 14
Works referencing / citing this record:
The consequences of neglecting permutation symmetry in the description of many‐electrons systems
journal, July 2018
- Nascimento, Marco Antonio Chaer
- International Journal of Quantum Chemistry, Vol. 119, Issue 2
Distinguishing artificial and essential symmetry breaking in a single determinant: approach and application to the C 60 , C 36 , and C 20 fullerenes
journal, January 2019
- Lee, Joonho; Head-Gordon, Martin
- Physical Chemistry Chemical Physics, Vol. 21, Issue 9
Independent amplitude approximations in coupled cluster valence bond theory: Incorporation of 3-electron-pair correlation and application to spin frustration in the low-lying excited states of a ferredoxin-type tetrametallic iron-sulfur cluster
journal, October 2018
- Small, David W.; Head-Gordon, Martin
- The Journal of Chemical Physics, Vol. 149, Issue 14
Open-shell coupled-cluster valence-bond theory augmented with an independent amplitude approximation for three-pair correlations: Application to a model oxygen-evolving complex and single molecular magnet
journal, December 2018
- Lee, Joonho; Small, David W.; Head-Gordon, Martin
- The Journal of Chemical Physics, Vol. 149, Issue 24
Open-Shell Coupled-Cluster Valence-Bond Theory Augmented with an Independent Amplitude Approximation for Three-Pair Correlations: Application to a Model Oxygen-Evolving Complex and Single Molecular Magnet
text, January 2018
- Lee, Joonho; Small, David W.; Head-Gordon, Martin
- arXiv
Distinguishing Artificial and Essential Symmetry Breaking in a Single Determinant: Approach and Application to the C$_{60}$, C$_{36}$, and C$_{20}$ Fullerenes
text, January 2018
- Lee, Joonho; Head-Gordon, Martin
- arXiv