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Title: Cluster decomposition of full configuration interaction wave functions: A tool for chemical interpretation of systems with strong correlation

Abstract

Approximate full configuration interaction (FCI) calculations have recently become tractable for systems of unforeseen size, thanks to stochastic and adaptive approximations to the exponentially scaling FCI problem. The result of an FCI calculation is a weighted set of electronic configurations, which can also be expressed in terms of excitations from a reference configuration. The excitation amplitudes contain information on the complexity of the electronic wave function, but this information is contaminated by contributions from disconnected excitations, i.e., those excitations that are just products of independent lower-level excitations. The unwanted contributions can be removed via a cluster decomposition procedure, making it possible to examine the importance of connected excitations in complicated multireference molecules which are outside the reach of conventional algorithms. We present an implementation of the cluster decomposition analysis and apply it to both true FCI wave functions, as well as wave functions generated from the adaptive sampling CI algorithm. Furthermore, the cluster decomposition is useful for interpreting calculations in chemical studies, as a diagnostic for the convergence of various excitation manifolds, as well as as a guidepost for polynomially scaling electronic structure models. Applications are presented for (i) the double dissociation of water, (ii) the carbon dimer, (iii) themore » π space of polyacenes, and (iv) the chromium dimer. While the cluster amplitudes exhibit rapid decay with an increasing rank for the first three systems, even connected octuple excitations still appear important in Cr2, suggesting that spin-restricted single-reference coupled-cluster approaches may not be tractable for some problems in transition metal chemistry.« less

Authors:
ORCiD logo [1];  [2];  [2];  [3]
  1. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  2. Univ. of California, Berkeley, CA (United States)
  3. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Chemical Sciences, Geosciences & Biosciences Division; USDOE
OSTI Identifier:
1477259
Alternate Identifier(s):
OSTI ID: 1400424
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 147; Journal Issue: 15; 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

Lehtola, Susi, Tubman, Norm M., Whaley, K. Birgitta, and Head-Gordon, Martin. Cluster decomposition of full configuration interaction wave functions: A tool for chemical interpretation of systems with strong correlation. United States: N. p., 2017. Web. doi:10.1063/1.4996044.
Lehtola, Susi, Tubman, Norm M., Whaley, K. Birgitta, & Head-Gordon, Martin. Cluster decomposition of full configuration interaction wave functions: A tool for chemical interpretation of systems with strong correlation. United States. doi:10.1063/1.4996044.
Lehtola, Susi, Tubman, Norm M., Whaley, K. Birgitta, and Head-Gordon, Martin. Fri . "Cluster decomposition of full configuration interaction wave functions: A tool for chemical interpretation of systems with strong correlation". United States. doi:10.1063/1.4996044. https://www.osti.gov/servlets/purl/1477259.
@article{osti_1477259,
title = {Cluster decomposition of full configuration interaction wave functions: A tool for chemical interpretation of systems with strong correlation},
author = {Lehtola, Susi and Tubman, Norm M. and Whaley, K. Birgitta and Head-Gordon, Martin},
abstractNote = {Approximate full configuration interaction (FCI) calculations have recently become tractable for systems of unforeseen size, thanks to stochastic and adaptive approximations to the exponentially scaling FCI problem. The result of an FCI calculation is a weighted set of electronic configurations, which can also be expressed in terms of excitations from a reference configuration. The excitation amplitudes contain information on the complexity of the electronic wave function, but this information is contaminated by contributions from disconnected excitations, i.e., those excitations that are just products of independent lower-level excitations. The unwanted contributions can be removed via a cluster decomposition procedure, making it possible to examine the importance of connected excitations in complicated multireference molecules which are outside the reach of conventional algorithms. We present an implementation of the cluster decomposition analysis and apply it to both true FCI wave functions, as well as wave functions generated from the adaptive sampling CI algorithm. Furthermore, the cluster decomposition is useful for interpreting calculations in chemical studies, as a diagnostic for the convergence of various excitation manifolds, as well as as a guidepost for polynomially scaling electronic structure models. Applications are presented for (i) the double dissociation of water, (ii) the carbon dimer, (iii) the π space of polyacenes, and (iv) the chromium dimer. While the cluster amplitudes exhibit rapid decay with an increasing rank for the first three systems, even connected octuple excitations still appear important in Cr2, suggesting that spin-restricted single-reference coupled-cluster approaches may not be tractable for some problems in transition metal chemistry.},
doi = {10.1063/1.4996044},
journal = {Journal of Chemical Physics},
number = 15,
volume = 147,
place = {United States},
year = {2017},
month = {10}
}

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Works referenced in this record:

Developments in stochastic coupled cluster theory: The initiator approximation and application to the uniform electron gas
journal, February 2016

  • Spencer, James S.; Thom, Alex J. W.
  • The Journal of Chemical Physics, Vol. 144, Issue 8
  • DOI: 10.1063/1.4942173

Unlimited full configuration interaction calculations
journal, August 1989

  • Knowles, Peter J.; Handy, Nicholas C.
  • The Journal of Chemical Physics, Vol. 91, Issue 4
  • DOI: 10.1063/1.456997

Using perturbatively selected configuration interaction in quantum Monte Carlo calculations
journal, September 2013

  • Giner, Emmanuel; Scemama, Anthony; Caffarel, Michel
  • Canadian Journal of Chemistry, Vol. 91, Issue 9
  • DOI: 10.1139/cjc-2013-0017

The ACES II program system
journal, March 1992

  • Stanton, John F.; Gauss, J�rgen; Watts, John D.
  • International Journal of Quantum Chemistry, Vol. 44, Issue S26
  • DOI: 10.1002/qua.560440876

A truncation hierarchy of coupled cluster models of strongly correlated systems based on perfect-pairing references: The singles+doubles models
journal, September 2010

  • Parkhill, John A.; Head-Gordon, Martin
  • The Journal of Chemical Physics, Vol. 133, Issue 12
  • DOI: 10.1063/1.3483556

A full-configuration benchmark for the N2 molecule
journal, September 1999


Configuration interaction spaces with arbitrary restrictions on orbital occupancies
journal, January 1996


Cluster analysis of the full configuration interaction wave functions of cyclic polyene models
journal, December 1982

  • Paldus, J.; Boyle, M. J.
  • International Journal of Quantum Chemistry, Vol. 22, Issue 6
  • DOI: 10.1002/qua.560220611

Very large full configuration interaction calculations
journal, March 1989


Strong correlation treated via effective hamiltonians and perturbation theory
journal, January 2011

  • Li Manni, Giovanni; Aquilante, Francesco; Gagliardi, Laura
  • The Journal of Chemical Physics, Vol. 134, Issue 3
  • DOI: 10.1063/1.3532927

Communication: An adaptive configuration interaction approach for strongly correlated electrons with tunable accuracy
journal, April 2016

  • Schriber, Jeffrey B.; Evangelista, Francesco A.
  • The Journal of Chemical Physics, Vol. 144, Issue 16
  • DOI: 10.1063/1.4948308

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
  • DOI: 10.1063/1.3069296

Heat-Bath Configuration Interaction: An Efficient Selected Configuration Interaction Algorithm Inspired by Heat-Bath Sampling
journal, August 2016

  • Holmes, Adam A.; Tubman, Norm M.; Umrigar, C. J.
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 8
  • DOI: 10.1021/acs.jctc.6b00407

Full configuration interaction perspective on the homogeneous electron gas
journal, February 2012


Individualized configuration selection in CI calculations with subsequent energy extrapolation
journal, August 1974

  • Buenker, Robert J.; Peyerimhoff, Sigrid D.
  • Theoretica Chimica Acta, Vol. 35, Issue 1
  • DOI: 10.1007/bf02394557

Selected versus complete configuration interaction expansions
journal, August 1991

  • Illas, F.; Rubio, J.; Ricart, J. M.
  • The Journal of Chemical Physics, Vol. 95, Issue 3
  • DOI: 10.1063/1.461037

Cramming More Components Onto Integrated Circuits
journal, January 1998


Singlet–Triplet Gaps through Incremental Full Configuration Interaction
journal, June 2017


Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
journal, September 2014


Many-Body Problem for Strongly Interacting Particles. II. Linked Cluster Expansion
journal, October 1955


Strong correlation in incremental full configuration interaction
journal, June 2017

  • Zimmerman, Paul M.
  • The Journal of Chemical Physics, Vol. 146, Issue 22
  • DOI: 10.1063/1.4985566

Investigation of the full configuration interaction quantum Monte Carlo method using homogeneous electron gas models
journal, June 2012

  • Shepherd, James J.; Booth, George H.; Alavi, Ali
  • The Journal of Chemical Physics, Vol. 136, Issue 24
  • DOI: 10.1063/1.4720076

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

  • Kurashige, Yuki; Yanai, Takeshi
  • The Journal of Chemical Physics, Vol. 130, Issue 23
  • DOI: 10.1063/1.3152576

Coupled-cluster method tailored by configuration interaction
journal, August 2005

  • Kinoshita, Tomoko; Hino, Osamu; Bartlett, Rodney J.
  • The Journal of Chemical Physics, Vol. 123, Issue 7
  • DOI: 10.1063/1.2000251

The Evaluation of the Collision Matrix
journal, October 1950


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
  • DOI: 10.1063/1.2768362

Passing the one-billion limit in full configuration-interaction (FCI) calculations
journal, June 1990


Deadwood in configuration spaces. II. Singles + doubles and singles + doubles + triples + quadruples spaces
journal, April 2002

  • Ivanic, Joseph; Ruedenberg, Klaus
  • Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 107, Issue 4
  • DOI: 10.1007/s00214-002-0326-1

Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F 2 using selected configuration interaction trial wavefunctions
journal, January 2015

  • Giner, Emmanuel; Scemama, Anthony; Caffarel, Michel
  • The Journal of Chemical Physics, Vol. 142, Issue 4
  • DOI: 10.1063/1.4905528

Theoretical evidence for multiple 3d bondig in the V2 and Cr2 molecules
journal, December 1983


The generalized active space concept for the relativistic treatment of electron correlation. I. Kramers-restricted two-component configuration interaction
journal, March 2001

  • Fleig, Timo; Olsen, Jeppe; Marian, Christel M.
  • The Journal of Chemical Physics, Vol. 114, Issue 11
  • DOI: 10.1063/1.1349076

A configuration interaction study of the spin dipole-dipole parameters for formaldehyde and methylene
journal, September 1973

  • Langhoff, Stephen R.; Elbert, Stephen T.; Davidson, Ernest R.
  • International Journal of Quantum Chemistry, Vol. 7, Issue 5
  • DOI: 10.1002/qua.560070515

The formulation and performance of a perturbative correction to the perfect quadruples model
journal, April 2011

  • Parkhill, John A.; Azar, Julian; Head-Gordon, Martin
  • The Journal of Chemical Physics, Vol. 134, Issue 15
  • DOI: 10.1063/1.3582729

Adaptive multiconfigurational wave functions
journal, March 2014

  • Evangelista, Francesco A.
  • The Journal of Chemical Physics, Vol. 140, Issue 12
  • DOI: 10.1063/1.4869192

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
  • DOI: 10.1039/c1cp21832h

Incremental full configuration interaction
journal, March 2017

  • Zimmerman, Paul M.
  • The Journal of Chemical Physics, Vol. 146, Issue 10
  • DOI: 10.1063/1.4977727

Calculation of properties with the coupled-cluster method
journal, January 1977

  • Monkhorst, Hendrik J.
  • International Journal of Quantum Chemistry, Vol. 12, Issue S11
  • DOI: 10.1002/qua.560120850

Full configuration–interaction and state of the art correlation calculations on water in a valence double‐zeta basis with polarization functions
journal, May 1996

  • Olsen, Jeppe; Jo/rgensen, Poul; Koch, Henrik
  • The Journal of Chemical Physics, Vol. 104, Issue 20
  • DOI: 10.1063/1.471518

Convergence of an improved CIPSI algorithm
journal, February 1983


Direct CI method in restricted configuration spaces
journal, January 1996


Size‐consistent self‐consistent truncated or selected configuration interaction
journal, July 1993

  • Daudey, Jean‐Pierre; Heully, Jean‐Louis; Malrieu, Jean‐Paul
  • The Journal of Chemical Physics, Vol. 99, Issue 2
  • DOI: 10.1063/1.465368

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


Applicability of the multi-reference double-excitation CI (MRD-CI) method to the calculation of electronic wavefunctions and comparison with related techniques
journal, March 1978

  • Buenker, Robert J.; Peyerimhoff, Sigrid D.; Butscher, Werner
  • Molecular Physics, Vol. 35, Issue 3
  • DOI: 10.1080/00268977800100581

Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
journal, March 1972

  • Hehre, W. J.; Ditchfield, R.; Pople, J. A.
  • The Journal of Chemical Physics, Vol. 56, Issue 5, p. 2257-2261
  • DOI: 10.1063/1.1677527

Approximating full configuration interaction with selected configuration interaction and perturbation theory
journal, April 1991

  • Harrison, Robert J.
  • The Journal of Chemical Physics, Vol. 94, Issue 7
  • DOI: 10.1063/1.460537

Full Configuration Interaction Excitations of Ethene and Butadiene: Resolution of an Ancient Question
journal, September 2012

  • Daday, Csaba; Smart, Simon; Booth, George H.
  • Journal of Chemical Theory and Computation, Vol. 8, Issue 11
  • DOI: 10.1021/ct300486d

Full configuration interaction potential energy curves for the X 1Σg+, B 1Δg, and B′ 1Σg+ states of C2: A challenge for approximate methods
journal, November 2004

  • Abrams, Micah L.; Sherrill, C. David
  • The Journal of Chemical Physics, Vol. 121, Issue 19
  • DOI: 10.1063/1.1804498

Stochastic Coupled Cluster Theory
journal, December 2010


The complete active space SCF method in a fock-matrix-based super-CI formulation
journal, March 1980

  • Roos, Björn O.
  • International Journal of Quantum Chemistry, Vol. 18, Issue S14
  • DOI: 10.1002/qua.560180822

Convergence of many-body wave-function expansions using a plane-wave basis: From homogeneous electron gas to solid state systems
journal, July 2012


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
  • DOI: 10.1063/1.4964317

The initial implementation and applications of a general active space coupled cluster method
journal, November 2000

  • Olsen, Jeppe
  • The Journal of Chemical Physics, Vol. 113, Issue 17
  • DOI: 10.1063/1.1290005

Higher excitations in coupled-cluster theory
journal, August 2001

  • Kállay, Mihály; Surján, Péter R.
  • The Journal of Chemical Physics, Vol. 115, Issue 7
  • DOI: 10.1063/1.1383290

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

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

  • Olsen, Jeppe; Roos, Björn O.; Jo/rgensen, Poul
  • The Journal of Chemical Physics, Vol. 89, Issue 4
  • DOI: 10.1063/1.455063

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
  • DOI: 10.1063/1.3456001

Studies in Configuration Interaction: The First-Row Diatomic Hydrides
journal, July 1969


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

  • Andersson, Kerstin; Malmqvist, Per‐Åke; Roos, Björn O.
  • The Journal of Chemical Physics, Vol. 96, Issue 2
  • DOI: 10.1063/1.462209

The lowest energy states of the group-IIIA–group-VA heteronuclear diatomics: BN, BP, AlN, and AlP from full configuration interaction calculations
journal, September 2006

  • Gan, Zhengting; Grant, Daniel J.; Harrison, Robert J.
  • The Journal of Chemical Physics, Vol. 125, Issue 12
  • DOI: 10.1063/1.2335446

Communication: Projected Hartree Fock theory as a polynomial similarity transformation theory of single excitations
journal, September 2016

  • Qiu, Yiheng; Henderson, Thomas M.; Scuseria, Gustavo E.
  • The Journal of Chemical Physics, Vol. 145, Issue 11
  • DOI: 10.1063/1.4963082

Recent advances in multireference second order perturbation CI: The CIPSI method revisited
journal, January 1987

  • Cimiraglia, Renzo; Persico, Maurizio
  • Journal of Computational Chemistry, Vol. 8, Issue 1
  • DOI: 10.1002/jcc.540080105

Stability conditions and nuclear rotations in the Hartree-Fock theory
journal, November 1960


Approaching chemical accuracy using full configuration-interaction quantum Monte Carlo: A study of ionization potentials
journal, May 2010

  • Booth, George H.; Alavi, Ali
  • The Journal of Chemical Physics, Vol. 132, Issue 17
  • DOI: 10.1063/1.3407895

Coupled cluster valence bond theory for open-shell systems with application to very long range strong correlation in a polycarbene dimer
journal, July 2017

  • Small, David W.; Head-Gordon, Martin
  • The Journal of Chemical Physics, Vol. 147, Issue 2
  • DOI: 10.1063/1.4991797

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

  • Ma, Dongxia; Li Manni, Giovanni; Gagliardi, Laura
  • The Journal of Chemical Physics, Vol. 135, Issue 4
  • DOI: 10.1063/1.3611401

A coupled cluster and full configuration interaction study of CN and CN−
journal, July 2004


Psi4: an open-source ab initio electronic structure program : Psi4: an electronic structure program
journal, October 2011

  • Turney, Justin M.; Simmonett, Andrew C.; Parrish, Robert M.
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 4
  • DOI: 10.1002/wcms.93

Fully optimized contracted Gaussian basis sets for atoms Li to Kr
journal, August 1992

  • Schäfer, Ansgar; Horn, Hans; Ahlrichs, Reinhart
  • The Journal of Chemical Physics, Vol. 97, Issue 4
  • DOI: 10.1063/1.463096

Identification of deadwood in configuration spaces through general direct configuration interaction
journal, October 2001

  • Ivanic, Joseph; Ruedenberg, Klaus
  • Theoretical Chemistry Accounts, Vol. 106, Issue 5
  • DOI: 10.1007/s002140100285

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

Projected Hartree-Fock theory as a polynomial of particle-hole excitations and its combination with variational coupled cluster theory
journal, May 2017

  • Qiu, Yiheng; Henderson, Thomas M.; Scuseria, Gustavo E.
  • The Journal of Chemical Physics, Vol. 146, Issue 18
  • DOI: 10.1063/1.4983065

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
  • DOI: 10.1063/1.3086027

A Note on the Quantum‐Mechanical Perturbation Theory
journal, November 1951

  • Löwdin, Per‐Olov
  • The Journal of Chemical Physics, Vol. 19, Issue 11
  • DOI: 10.1063/1.1748067

A spectroscopy oriented configuration interaction procedure
journal, November 2003

  • Neese, Frank
  • The Journal of Chemical Physics, Vol. 119, Issue 18
  • DOI: 10.1063/1.1615956

Coupled-cluster theory in quantum chemistry
journal, February 2007


A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach
journal, May 1980


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


Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space
journal, January 2009

  • Booth, George H.; Thom, Alex J. W.; Alavi, Ali
  • The Journal of Chemical Physics, Vol. 131, Issue 5
  • DOI: 10.1063/1.3193710

A new determinant-based full configuration interaction method
journal, November 1984


A deterministic alternative to the full configuration interaction quantum Monte Carlo method
journal, July 2016

  • Tubman, Norm M.; Lee, Joonho; Takeshita, Tyler Y.
  • The Journal of Chemical Physics, Vol. 145, Issue 4
  • DOI: 10.1063/1.4955109

The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems
journal, May 2008

  • Malmqvist, Per Åke; Pierloot, Kristine; Shahi, Abdul Rehaman Moughal
  • The Journal of Chemical Physics, Vol. 128, Issue 20
  • DOI: 10.1063/1.2920188

Virtual Orbital Many-Body Expansions: A Possible Route towards the Full Configuration Interaction Limit
journal, September 2017

  • Eriksen, Janus J.; Lipparini, Filippo; Gauss, Jürgen
  • The Journal of Physical Chemistry Letters, Vol. 8, Issue 18
  • DOI: 10.1021/acs.jpclett.7b02075

Computing coupled-cluster wave functions with arbitrary excitations
journal, July 2000

  • Kállay, Mihály; Surján, Péter R.
  • The Journal of Chemical Physics, Vol. 113, Issue 4
  • DOI: 10.1063/1.481925

Importance truncation for large-scale configuration interaction approaches
journal, June 2009


Direct selected multireference configuration interaction calculations for large systems using localized orbitals
journal, July 2011

  • Ben Amor, Nadia; Bessac, Fabienne; Hoyau, Sophie
  • The Journal of Chemical Physics, Vol. 135, Issue 1
  • DOI: 10.1063/1.3600351

A priori identification of configurational deadwood
journal, February 2009


Split-localized orbitals can yield stronger configuration interaction convergence than natural orbitals
journal, October 2003

  • Bytautas, Laimutis; Ivanic, Joseph; Ruedenberg, Klaus
  • The Journal of Chemical Physics, Vol. 119, Issue 16
  • DOI: 10.1063/1.1610434

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
  • DOI: 10.1063/1.4751485

Iterative perturbation calculations of ground and excited state energies from multiconfigurational zeroth‐order wavefunctions
journal, June 1973

  • Huron, B.; Malrieu, J. P.; Rancurel, P.
  • The Journal of Chemical Physics, Vol. 58, Issue 12
  • DOI: 10.1063/1.1679199

Is Mo/ller–Plesset perturbation theory a convergent ab initio method?
journal, June 2000

  • Leininger, Matthew L.; Allen, Wesley D.; Schaefer, Henry F.
  • The Journal of Chemical Physics, Vol. 112, Issue 21
  • DOI: 10.1063/1.481764

Breaking the carbon dimer: The challenges of multiple bond dissociation with full configuration interaction quantum Monte Carlo methods
journal, August 2011

  • Booth, George H.; Cleland, Deidre; Thom, Alex J. W.
  • The Journal of Chemical Physics, Vol. 135, Issue 8
  • DOI: 10.1063/1.3624383

Projected Hartree–Fock theory
journal, April 2012

  • Jiménez-Hoyos, Carlos A.; Henderson, Thomas M.; Tsuchimochi, Takashi
  • The Journal of Chemical Physics, Vol. 136, Issue 16
  • DOI: 10.1063/1.4705280

Orbital optimisation in the perfect pairing hierarchy: applications to full-valence calculations on linear polyacenes
journal, June 2017


Second-order perturbation theory with a CASSCF reference function
journal, July 1990

  • Andersson, Kerstin.; Malmqvist, Per Aake.; Roos, Bjoern O.
  • The Journal of Physical Chemistry, Vol. 94, Issue 14
  • DOI: 10.1021/j100377a012

iCI: Iterative CI toward full CI
journal, January 2016

  • Liu, Wenjian; Hoffmann, Mark R.
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 3
  • DOI: 10.1021/acs.jctc.5b01099

SDS: the ‘static–dynamic–static’ framework for strongly correlated electrons
journal, April 2014


Nobel Lecture: Electronic structure of matter—wave functions and density functionals
journal, October 1999


SplitGAS Method for Strong Correlation and the Challenging Case of Cr 2
journal, July 2013

  • Li Manni, Giovanni; Ma, Dongxia; Aquilante, Francesco
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 8
  • DOI: 10.1021/ct400046n

Exact solution (within a double-zeta basis set) of the schrodinger electronic equation for water
journal, April 1981


Our 2004 Reviewers
journal, March 2005


    Works referencing / citing this record:

    Dynamical mean field theory simulations with the adaptive sampling configuration interaction method
    journal, September 2019


    QMCPACK : an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids
    journal, April 2018

    • Kim, Jeongnim; Baczewski, Andrew D.; Beaudet, Todd D.
    • Journal of Physics: Condensed Matter, Vol. 30, Issue 19
    • DOI: 10.1088/1361-648x/aab9c3