Quasi-diabatic States from Active Space Decomposition

Parker, Shane M.; Shiozaki, Toru

doi:10.1021/ct5004753

Title: Quasi-diabatic States from Active Space Decomposition

Authors:

Parker, Shane M. ^[1]; Shiozaki, Toru ^[1]

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

Publication Date:: Wed Jul 23 00:00:00 EDT 2014

Sponsoring Org.:: USDOE

OSTI Identifier:: 1158721

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

Resource Type:: Published Article

Journal Name:: Journal of Chemical Theory and Computation

Additional Journal Information:: Journal Name: Journal of Chemical Theory and Computation Journal Volume: 10 Journal Issue: 9; Journal ID: ISSN 1549-9618

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Parker, Shane M., and Shiozaki, Toru. Quasi-diabatic States from Active Space Decomposition.  United States: N. p., 2014. 
Web.  doi:10.1021/ct5004753.

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                    Parker, Shane M., & Shiozaki, Toru. Quasi-diabatic States from Active Space Decomposition.  United States.  https://doi.org/10.1021/ct5004753

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                    Parker, Shane M., and Shiozaki, Toru. Wed .  
"Quasi-diabatic States from Active Space Decomposition".  United States.  https://doi.org/10.1021/ct5004753.

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@article{osti_1158721,

  title        = {Quasi-diabatic States from Active Space Decomposition},

  author       = {Parker, Shane M. and Shiozaki, Toru},

  abstractNote = {},

  doi          = {10.1021/ct5004753},

  journal      = {Journal of Chemical Theory and Computation},

  number       = 9,

  volume       = 10,

  place        = {United States},

  year         = {Wed Jul 23 00:00:00 EDT 2014},

  month        = {Wed Jul 23 00:00:00 EDT 2014}

}

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Cited by: 25 works

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Works referenced in this record:

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Title: Quasi-diabatic States from Active Space Decomposition

Citation Formats

Approximately diabatic states from block diagonalization of the electronic Hamiltonian journal, December 1988

Molecular Electronic-Structure Theory book, August 2000

Quasidegenerate perturbation theory with multiconfigurational self‐consistent‐field reference functions journal, November 1993

Exciton/Charge-Transfer Electronic Couplings in Organic Semiconductors journal, February 2011

Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations journal, March 2014

Real-space renormalization group with effective interactions journal, February 2001

Contractor renormalization group technology and exact Hamiltonian real-space renormalization group transformations journal, September 1996

Determinant based configuration interaction algorithms for complete and restricted configuration interaction spaces journal, August 1988

Explorative computational study of the singlet fission process journal, April 2012

Low entanglement wavefunctions: Low entanglement wavefunctions journal, May 2012

Ground States of Constrained Systems: Application to Cerium Impurities journal, December 1984

Density matrix formulation for quantum renormalization groups journal, November 1992

A Theory of Sensitized Luminescence in Solids journal, May 1953

The generalized active space concept in multiconfigurational self-consistent field methods journal, July 2011

The Density Matrix Renormalization Group in Quantum Chemistry journal, May 2011

Ab initio configuration interaction description of excitation energy transfer between closely packed molecules journal, January 2008

Model Hamiltonian Analysis of Singlet Fission from First Principles journal, June 2014

Response functions from Fourier component variational perturbation theory applied to a time-averaged quasienergy journal, January 1998

Conditions for the definition of a strictly diabatic electronic basis for molecular systems journal, December 1982

Predicting Accurate Electronic Excitation Transfer Rates via Marcus Theory with Boys or Edmiston−Ruedenberg Localized Diabatization † journal, August 2010

Emission spectroscopy of dissociating H 2 S: Influence of nonadiabatic coupling journal, November 1994

High-performance ab initio density matrix renormalization group method: Applicability to large-scale multireference problems for metal compounds journal, June 2009

Constrained Density Functional Theory journal, November 2011

Calculating electron transfer couplings by the Spin-Flip approach: energy splitting and dynamical correlation effects journal, May 2004

The density-matrix renormalization group in the age of matrix product states journal, January 2011

Sur la théorie des perturbations des états liés journal, March 1958

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

Photodissociation dynamics of H2S on new coupled ab initio potential energy surfaces journal, September 1999

Direct configuration interaction and multiconfigurational self-consistent-field method for multiple active spaces with variable occupations. I. Method journal, November 2003

A quasi-complete active space self-consistent field method journal, January 2000

An efficient implementation of the full-CI method using an (n–2)-electron projection space journal, June 1989

An Ab Initio Molecular Orbital−Valence Bond (MOVB) Method for Simulating Chemical Reactions in Solution journal, April 2000

Calculating Excited States of Molecular Aggregates by the Renormalized Excitonic Method journal, April 2013

Renormalized excitonic method in terms of block excitations: Application to spin lattices journal, December 2005

Contractor Renormalization Group Method: A New Computational Technique for Lattice Systems journal, October 1994

Implementation of renormalized excitonic method at ab initio level journal, September 2011

Coherent Multidimensional Optical Spectroscopy of Excitons in Molecular Aggregates; Quasiparticle versus Supermolecule Perspectives journal, June 2009

A new fragment-based approach for calculating electronic excitation energies of large systems journal, January 2012

Direct construction of diabatic states in the CASSCF approach. Application to the conical intersection of the 1A2 and 1B1 excited states of ozone journal, December 1993

A connection between intramolecular long-range electron, hole, and triplet energy transfers journal, May 1989

Calculation of transition density matrices by nonunitary orbital transformations journal, October 1986

The initial and final states of electron and energy transfer processes: Diabatization as motivated by system-solvent interactions journal, June 2009

Communication: Active-space decomposition for molecular dimers journal, July 2013

Microscopic theory of singlet exciton fission. II. Application to pentacene dimers and the role of superexchange journal, March 2013

Rate expressions for excitation transfer. II. Electronic considerations of direct and through–configuration exciton resonance interactions journal, December 1994

An efficient and near linear scaling pair natural orbital based local coupled cluster method journal, January 2013

Discovery of a General Method of Solving the Schrödinger and Dirac Equations That Opens a Way to Accurately Predictive Quantum Chemistry journal, June 2012

Classical Valence Bond Approach by Modern Methods journal, November 2011

Approximately diabatic states from block diagonalization of the electronic Hamiltonian
journal, December 1988

Molecular Electronic-Structure Theory
book, August 2000

Quasidegenerate perturbation theory with multiconfigurational self‐consistent‐field reference functions
journal, November 1993

Exciton/Charge-Transfer Electronic Couplings in Organic Semiconductors
journal, February 2011

Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations
journal, March 2014

Real-space renormalization group with effective interactions
journal, February 2001

Contractor renormalization group technology and exact Hamiltonian real-space renormalization group transformations
journal, September 1996

Determinant based configuration interaction algorithms for complete and restricted configuration interaction spaces
journal, August 1988

Explorative computational study of the singlet fission process
journal, April 2012

Low entanglement wavefunctions: Low entanglement wavefunctions
journal, May 2012

Ground States of Constrained Systems: Application to Cerium Impurities
journal, December 1984

Density matrix formulation for quantum renormalization groups
journal, November 1992

A Theory of Sensitized Luminescence in Solids
journal, May 1953

The generalized active space concept in multiconfigurational self-consistent field methods
journal, July 2011

The Density Matrix Renormalization Group in Quantum Chemistry
journal, May 2011

Ab initio configuration interaction description of excitation energy transfer between closely packed molecules
journal, January 2008

Model Hamiltonian Analysis of Singlet Fission from First Principles
journal, June 2014

Response functions from Fourier component variational perturbation theory applied to a time-averaged quasienergy
journal, January 1998

Conditions for the definition of a strictly diabatic electronic basis for molecular systems
journal, December 1982

Predicting Accurate Electronic Excitation Transfer Rates via Marcus Theory with Boys or Edmiston−Ruedenberg Localized Diabatization ^†
journal, August 2010

Emission spectroscopy of dissociating H ₂ S: Influence of nonadiabatic coupling
journal, November 1994

High-performance ab initio density matrix renormalization group method: Applicability to large-scale multireference problems for metal compounds
journal, June 2009

Constrained Density Functional Theory
journal, November 2011

Calculating electron transfer couplings by the Spin-Flip approach: energy splitting and dynamical correlation effects
journal, May 2004

The density-matrix renormalization group in the age of matrix product states
journal, January 2011

Sur la théorie des perturbations des états liés
journal, March 1958

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

Photodissociation dynamics of H2S on new coupled ab initio potential energy surfaces
journal, September 1999

Direct configuration interaction and multiconfigurational self-consistent-field method for multiple active spaces with variable occupations. I. Method
journal, November 2003

A quasi-complete active space self-consistent field method
journal, January 2000

An efficient implementation of the full-CI method using an (n–2)-electron projection space
journal, June 1989

An Ab Initio Molecular Orbital−Valence Bond (MOVB) Method for Simulating Chemical Reactions in Solution
journal, April 2000

Calculating Excited States of Molecular Aggregates by the Renormalized Excitonic Method
journal, April 2013

Renormalized excitonic method in terms of block excitations: Application to spin lattices
journal, December 2005

Contractor Renormalization Group Method: A New Computational Technique for Lattice Systems
journal, October 1994

Implementation of renormalized excitonic method at ab initio level
journal, September 2011

Coherent Multidimensional Optical Spectroscopy of Excitons in Molecular Aggregates; Quasiparticle versus Supermolecule Perspectives
journal, June 2009

A new fragment-based approach for calculating electronic excitation energies of large systems
journal, January 2012

Direct construction of diabatic states in the CASSCF approach. Application to the conical intersection of the 1A2 and 1B1 excited states of ozone
journal, December 1993

A connection between intramolecular long-range electron, hole, and triplet energy transfers
journal, May 1989

Calculation of transition density matrices by nonunitary orbital transformations
journal, October 1986

The initial and final states of electron and energy transfer processes: Diabatization as motivated by system-solvent interactions
journal, June 2009

Communication: Active-space decomposition for molecular dimers
journal, July 2013

Microscopic theory of singlet exciton fission. II. Application to pentacene dimers and the role of superexchange
journal, March 2013

Rate expressions for excitation transfer. II. Electronic considerations of direct and through–configuration exciton resonance interactions
journal, December 1994

An efficient and near linear scaling pair natural orbital based local coupled cluster method
journal, January 2013

Discovery of a General Method of Solving the Schrödinger and Dirac Equations That Opens a Way to Accurately Predictive Quantum Chemistry
journal, June 2012

Classical Valence Bond Approach by Modern Methods
journal, November 2011