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Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications

Chemical reviews, 2012-01, Vol.112 (1), p.108-181

2012

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The Multiradical Character of One- and Two-Dimensional Graphene Nanoribbons

Angewandte Chemie International Edition, 2013-02, Vol.52 (9), p.2581-2584

International ed. in English, 2013

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Graphically Contracted Function Construction with the Recursive Pairwise Merge Algorithm

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-12, Vol.127 (48), p.10334-10338

Shepard, Ron

2023

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The efficient conversion between linear wave function expansions and nonlinear graphically contracted function expansions

Molecular physics, 2023-07, Vol.ahead-of-print (ahead-of-print)

Shepard, Ron

2023

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The cosine-sine decomposition with different-orbitals-for-different-spins determinants

Molecular physics, 2023-06, Vol.121 (11-12)

Shepard, Ron

2023

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The cosine-sine decomposition with different-orbitals-for-different-spins determinants

Molecular physics, 2022-07, Vol.121 (11-12)

Shepard, Ron

2022

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Columbus-a program system for advanced multireference theory calculations

Wiley interdisciplinary reviews. Computational molecular science, 2011-03, Vol.1 (2), p.191-199

2011

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Observation of site-selective chemical bond changes via ultrafast chemical shifts

Nature communications, 2022-11, Vol.13 (1), p.7170-7, Article 7170

2022

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A General Nonlinear Expansion Form for Electronic Wave Functions

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2005-12, Vol.109 (50), p.11629-11641

Shepard, Ron

2005

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Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. I. Formalism

The Journal of chemical physics, 2004-04, Vol.120 (16), p.7322-7329

2004

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Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. II. Minima on the crossing seam: formaldehyde and the photodimerization of ethylene

The Journal of chemical physics, 2004-04, Vol.120 (16), p.7330-7339

2004

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High-level multireference methods in the quantum-chemistry program system COLUMBUS : Analytic MR-CISD and MR-AQCC gradients and MR-AQCC-LRT for excited states, GUGA spin-orbit CI and parallel CI density

PCCP. Physical chemistry chemical physics (Print), 2001, Vol.3 (5), p.664-673

2001

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Computation of determinant expansion coefficients within the graphically contracted function method

Journal of computational chemistry, 2009-11, Vol.30 (15), p.2414-2419

2009

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An efficient recursive algorithm to compute wave function optimization gradients for the graphically contracted function method

International journal of quantum chemistry, 2010-12, Vol.110 (15), p.2938-2948

2010

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The evaluation of spin-density matrices within the graphically contracted function method

International journal of quantum chemistry, 2009-12, Vol.109 (15), p.3552-3563

2009

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Isaiah Shavitt: A Memorial Festschrift from Theoretical Chemistry Accounts

1st ed. 2016, 2015

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Optimization of nonlinear wave function parameters

International journal of quantum chemistry, 2006, Vol.106 (15), p.3190-3207

2006

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Representations of Shavitt Graphs Within the Graphical Unitary Group Approach

Journal of computational chemistry, 2019-10, Vol.41 (2)

2019

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Representations of Shavitt Graphs Within the Graphical Unitary Group Approach

Journal of computational chemistry, 2020-01, Vol.41 (2), p.129-135

2020

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Edge counts for the auxiliary pair graph within the graphical unitary group approach

Molecular physics, 2021-11, Vol.119 (21-22)

2021

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Hamiltonian Matrix and Reduced Density Matrix Construction with Nonlinear Wave Functions

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2006-07, Vol.110 (28), p.8880-8892

Shepard, Ron

2006

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Quantification of the Ionic Character of Multiconfigurational Wave Functions: The Q a t Diagnostic

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-11, Vol.127 (46), p.9842-9852

2023

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The all configuration mean energy multiconfiguration self-consistent-field method. I. Equal configuration weights

Molecular physics, 2019-09, Vol.117 (17), p.2374-2390

2019

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The Representation and Parametrization of Orthogonal Matrices

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-07, Vol.119 (28), p.7924-7939

2015

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Wave function analysis with a maximum flow algorithm

Molecular physics, 2021-07, Vol.119 (13), p.e1861351

2021

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Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications

The Multiradical Character of One- and Two-Dimensional Graphene Nanoribbons

Graphically Contracted Function Construction with the Recursive Pairwise Merge Algorithm

The efficient conversion between linear wave function expansions and nonlinear graphically contracted function expansions

The cosine-sine decomposition with different-orbitals-for-different-spins determinants

The cosine-sine decomposition with different-orbitals-for-different-spins determinants

Columbus-a program system for advanced multireference theory calculations

Observation of site-selective chemical bond changes via ultrafast chemical shifts

A General Nonlinear Expansion Form for Electronic Wave Functions

Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. I. Formalism

Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. II. Minima on the crossing seam: formaldehyde and the photodimerization of ethylene

High-level multireference methods in the quantum-chemistry program system COLUMBUS : Analytic MR-CISD and MR-AQCC gradients and MR-AQCC-LRT for excited states, GUGA spin-orbit CI and parallel CI density

Computation of determinant expansion coefficients within the graphically contracted function method

An efficient recursive algorithm to compute wave function optimization gradients for the graphically contracted function method

The evaluation of spin-density matrices within the graphically contracted function method

Isaiah Shavitt: A Memorial Festschrift from Theoretical Chemistry Accounts

Optimization of nonlinear wave function parameters

Representations of Shavitt Graphs Within the Graphical Unitary Group Approach

Representations of Shavitt Graphs Within the Graphical Unitary Group Approach

Edge counts for the auxiliary pair graph within the graphical unitary group approach

Hamiltonian Matrix and Reduced Density Matrix Construction with Nonlinear Wave Functions

Quantification of the Ionic Character of Multiconfigurational Wave Functions: The Q a t Diagnostic

The all configuration mean energy multiconfiguration self-consistent-field method. I. Equal configuration weights

The Representation and Parametrization of Orthogonal Matrices

Wave function analysis with a maximum flow algorithm

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