Communication: Automatic code generation enables nuclear gradient computations for fully internally contracted multireference theory

MacLeod, Matthew K.; Shiozaki, Toru

doi:10.1063/1.4907717

Title: Communication: Automatic code generation enables nuclear gradient computations for fully internally contracted multireference theory

Authors:

MacLeod, Matthew K. ^[1];

^[1]

Department of Chemistry, Northwestern University, 2145 Sheridan Rd., Evanston, Illinois 60208, USA

Publication Date:: Sat Feb 07 00:00:00 EST 2015

Sponsoring Org.:: USDOE

OSTI Identifier:: 1228521

Grant/Contract Number:: FG02-13ER16398; SC0010265

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Name: Journal of Chemical Physics Journal Volume: 142 Journal Issue: 5; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics

Country of Publication:: United States

Language:: English

Citation Formats


                    MacLeod, Matthew K., and Shiozaki, Toru. Communication: Automatic code generation enables nuclear gradient computations for fully internally contracted multireference theory.  United States: N. p., 2015. 
Web.  doi:10.1063/1.4907717.

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                    MacLeod, Matthew K., & Shiozaki, Toru. Communication: Automatic code generation enables nuclear gradient computations for fully internally contracted multireference theory.  United States.  https://doi.org/10.1063/1.4907717

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                    MacLeod, Matthew K., and Shiozaki, Toru. Sat .  
"Communication: Automatic code generation enables nuclear gradient computations for fully internally contracted multireference theory".  United States.  https://doi.org/10.1063/1.4907717.

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@article{osti_1228521,

  title        = {Communication: Automatic code generation enables nuclear gradient computations for fully internally contracted multireference theory},

  author       = {MacLeod, Matthew K. and Shiozaki, Toru},

  abstractNote = {},

  doi          = {10.1063/1.4907717},

  journal      = {Journal of Chemical Physics},

  number       = 5,

  volume       = 142,

  place        = {United States},

  year         = {Sat Feb 07 00:00:00 EST 2015},

  month        = {Sat Feb 07 00:00:00 EST 2015}

}

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Title: Communication: Automatic code generation enables nuclear gradient computations for fully internally contracted multireference theory

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

Multiconfigurational perturbation theory with level shift — the Cr2 potential revisited journal, October 1995

Consistent generalization of the Møller-Plesset partitioning to open-shell and multiconfigurational SCF reference states in many-body perturbation theory journal, October 1987

Molecular Electronic-Structure Theory book, August 2000

Molpro: a general-purpose quantum chemistry program package: Molpro journal, July 2011

On the evaluation of analytic energy derivatives for correlated wave functions journal, December 1984

A perspective on the CASPT2 method journal, April 2011

Higher excitations in coupled-cluster theory journal, August 2001

Multireference configuration interaction theory using cumulant reconstruction with internal contraction of density matrix renormalization group wave function journal, July 2013

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

Isomerization Through Conical Intersections journal, May 2007

Second‐order perturbation theory with a complete active space self‐consistent field reference function journal, January 1992

Introduction of n -electron valence states for multireference perturbation theory journal, June 2001

Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions journal, May 1992

An efficient internally contracted multiconfiguration–reference configuration interaction method journal, November 1988

Molecular gradients for the second-order generalized Van Vleck variant of multireference perturbation theory journal, July 2003

Geometrical energy derivative evaluation withMRCI wave functions journal, January 1987

A new internally contracted multi-reference configuration interaction method journal, August 2011

Symmetry-Breaking Phenomena in Metalloporphyrin π-Cation Radicals journal, July 2002

Tensor Contraction Engine: Abstraction and Automated Parallel Implementation of Configuration-Interaction, Coupled-Cluster, and Many-Body Perturbation Theories journal, November 2003

Implementation of the full explicitly correlated coupled-cluster singles and doubles model CCSD-F12 with optimally reduced auxiliary basis dependence journal, November 2008

A modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2) journal, September 2004

Analytic first derivatives for a spin-adapted open-shell coupled cluster theory: Evaluation of first-order electrical properties journal, September 2014

A fully simultaneously optimizing genetic approach to the highly excited coupled-cluster factorization problem journal, March 2011

The very low ionization potentials of porphyrins and the possible role of rydberg states in photosynthesis journal, November 1980

Study of the Effects of Substitution on the Absorption Spectra of Porphin journal, May 1959

The perfect quadruples model for electron correlation in a valence active space journal, February 2009

Explicitly correlated coupled-cluster singles and doubles method based on complete diagrammatic equations journal, August 2008

Equations of explicitly-correlated coupled-cluster methods journal, January 2008

Hartree–Fock exchange fitting basis sets for H to Rn journal, January 2007

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy journal, January 2005

Extended multi-configuration quasi-degenerate perturbation theory: The new approach to multi-state multi-reference perturbation theory journal, June 2011

Communication: Extended multi-state complete active space second-order perturbation theory: Energy and nuclear gradients journal, August 2011

Turbomole journal, July 2013

Higher-order equation-of-motion coupled-cluster methods journal, January 2004

Multireference perturbation theory for large restricted and selected active space reference wave functions journal, April 2000

A fully direct RI-HF algorithm: Implementation, optimised auxiliary basis sets, demonstration of accuracy and efficiency journal, August 2002

Higher-order explicitly correlated coupled-cluster methods journal, February 2009

A general-order local coupled-cluster method based on the cluster-in-molecule approach journal, September 2011

Analytic energy gradients for multiconfigurational self-consistent field second-order quasidegenerate perturbation theory (MC-QDPT) journal, April 1998

General implementation of the relativistic coupled-cluster method journal, December 2010

Quadratic canonical transformation theory and higher order density matrices journal, March 2009

The multi-state CASPT2 method journal, May 1998

Analytical energy gradients for internally contracted second-order multireference perturbation theory journal, September 2003

An efficient matrix-matrix multiplication based antisymmetric tensor contraction engine for general order coupled cluster journal, August 2010

Pilot applications of internally contracted multireference coupled cluster theory, and how to choose the cluster operator properly journal, May 2011

Symbolic Algebra in Quantum Chemistry journal, January 2006

Analytical energy gradients for second-order multireference perturbation theory using density fitting journal, March 2013

A Non-antisymmetric Tensor Contraction Engine for the Automated Implementation of Spin-Adapted Coupled Cluster Approaches journal, May 2013

n -electron valence state perturbation theory: A spinless formulation and an efficient implementation of the strongly contracted and of the partially contracted variants journal, November 2002

Software design of ACES III with the super instruction architecture: Software design of ACES III journal, June 2011

Geometry optimization: Geometry optimization journal, May 2011

A sparse framework for the derivation and implementation of fermion algebra journal, February 2010

Sparse tensor framework for implementation of general local correlation methods journal, April 2013

Generalized Gradient Approximation Made Simple
journal, October 1996

Multiconfigurational perturbation theory with level shift — the Cr2 potential revisited
journal, October 1995

Consistent generalization of the Møller-Plesset partitioning to open-shell and multiconfigurational SCF reference states in many-body perturbation theory
journal, October 1987

Molecular Electronic-Structure Theory
book, August 2000

Molpro: a general-purpose quantum chemistry program package: Molpro
journal, July 2011

On the evaluation of analytic energy derivatives for correlated wave functions
journal, December 1984

A perspective on the CASPT2 method
journal, April 2011

Higher excitations in coupled-cluster theory
journal, August 2001

Multireference configuration interaction theory using cumulant reconstruction with internal contraction of density matrix renormalization group wave function
journal, July 2013

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

Isomerization Through Conical Intersections
journal, May 2007

Second‐order perturbation theory with a complete active space self‐consistent field reference function
journal, January 1992

Introduction of n -electron valence states for multireference perturbation theory
journal, June 2001

Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions
journal, May 1992

An efficient internally contracted multiconfiguration–reference configuration interaction method
journal, November 1988

Molecular gradients for the second-order generalized Van Vleck variant of multireference perturbation theory
journal, July 2003

Geometrical energy derivative evaluation withMRCI wave functions
journal, January 1987

A new internally contracted multi-reference configuration interaction method
journal, August 2011

Symmetry-Breaking Phenomena in Metalloporphyrin π-Cation Radicals
journal, July 2002

Tensor Contraction Engine: Abstraction and Automated Parallel Implementation of Configuration-Interaction, Coupled-Cluster, and Many-Body Perturbation Theories
journal, November 2003

Implementation of the full explicitly correlated coupled-cluster singles and doubles model CCSD-F12 with optimally reduced auxiliary basis dependence
journal, November 2008

A modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2)
journal, September 2004

Analytic first derivatives for a spin-adapted open-shell coupled cluster theory: Evaluation of first-order electrical properties
journal, September 2014

A fully simultaneously optimizing genetic approach to the highly excited coupled-cluster factorization problem
journal, March 2011

The very low ionization potentials of porphyrins and the possible role of rydberg states in photosynthesis
journal, November 1980

Study of the Effects of Substitution on the Absorption Spectra of Porphin
journal, May 1959

The perfect quadruples model for electron correlation in a valence active space
journal, February 2009

Explicitly correlated coupled-cluster singles and doubles method based on complete diagrammatic equations
journal, August 2008

Equations of explicitly-correlated coupled-cluster methods
journal, January 2008

Hartree–Fock exchange fitting basis sets for H to Rn
journal, January 2007

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
journal, January 2005

Extended multi-configuration quasi-degenerate perturbation theory: The new approach to multi-state multi-reference perturbation theory
journal, June 2011

Communication: Extended multi-state complete active space second-order perturbation theory: Energy and nuclear gradients
journal, August 2011

Turbomole
journal, July 2013

Higher-order equation-of-motion coupled-cluster methods
journal, January 2004

Multireference perturbation theory for large restricted and selected active space reference wave functions
journal, April 2000

A fully direct RI-HF algorithm: Implementation, optimised auxiliary basis sets, demonstration of accuracy and efficiency
journal, August 2002

Higher-order explicitly correlated coupled-cluster methods
journal, February 2009

A general-order local coupled-cluster method based on the cluster-in-molecule approach
journal, September 2011

Analytic energy gradients for multiconfigurational self-consistent field second-order quasidegenerate perturbation theory (MC-QDPT)
journal, April 1998

General implementation of the relativistic coupled-cluster method
journal, December 2010

Quadratic canonical transformation theory and higher order density matrices
journal, March 2009

The multi-state CASPT2 method
journal, May 1998

Analytical energy gradients for internally contracted second-order multireference perturbation theory
journal, September 2003

An efficient matrix-matrix multiplication based antisymmetric tensor contraction engine for general order coupled cluster
journal, August 2010

Pilot applications of internally contracted multireference coupled cluster theory, and how to choose the cluster operator properly
journal, May 2011

Symbolic Algebra in Quantum Chemistry
journal, January 2006

Analytical energy gradients for second-order multireference perturbation theory using density fitting
journal, March 2013

A Non-antisymmetric Tensor Contraction Engine for the Automated Implementation of Spin-Adapted Coupled Cluster Approaches
journal, May 2013

n -electron valence state perturbation theory: A spinless formulation and an efficient implementation of the strongly contracted and of the partially contracted variants
journal, November 2002

Software design of ACES III with the super instruction architecture: Software design of ACES III
journal, June 2011

Geometry optimization: Geometry optimization
journal, May 2011

A sparse framework for the derivation and implementation of fermion algebra
journal, February 2010

Sparse tensor framework for implementation of general local correlation methods
journal, April 2013