skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Size-extensivity-corrected multireference configuration interaction schemes to accurately predict bond dissociation energies of oxygenated hydrocarbons

Authors:
; ; ; ; ;
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Combustion Energy Frontier Research Center (CEFRC)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1383402
DOE Contract Number:  
SC0001198
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 140; Journal Issue: 4; Related Information: CEFRC partners with Princeton University (lead); Argonne National Laboratory; University of Connecticut; Cornell University; Massachusetts Institute of Technology; University of Minnesota; Sandia National Laboratories; University of Southern California; Stanford University; University of Wisconsin, Madison; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
biofuels (including algae and biomass), hydrogen and fuel cells, combustion, carbon capture

Citation Formats

Oyeyemi, Victor B., Krisiloff, David B., Keith, John A., Libisch, Florian, Pavone, Michele, and Carter, Emily A. Size-extensivity-corrected multireference configuration interaction schemes to accurately predict bond dissociation energies of oxygenated hydrocarbons. United States: N. p., 2014. Web. doi:10.1063/1.4862159.
Oyeyemi, Victor B., Krisiloff, David B., Keith, John A., Libisch, Florian, Pavone, Michele, & Carter, Emily A. Size-extensivity-corrected multireference configuration interaction schemes to accurately predict bond dissociation energies of oxygenated hydrocarbons. United States. doi:10.1063/1.4862159.
Oyeyemi, Victor B., Krisiloff, David B., Keith, John A., Libisch, Florian, Pavone, Michele, and Carter, Emily A. Tue . "Size-extensivity-corrected multireference configuration interaction schemes to accurately predict bond dissociation energies of oxygenated hydrocarbons". United States. doi:10.1063/1.4862159.
@article{osti_1383402,
title = {Size-extensivity-corrected multireference configuration interaction schemes to accurately predict bond dissociation energies of oxygenated hydrocarbons},
author = {Oyeyemi, Victor B. and Krisiloff, David B. and Keith, John A. and Libisch, Florian and Pavone, Michele and Carter, Emily A.},
abstractNote = {},
doi = {10.1063/1.4862159},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 4,
volume = 140,
place = {United States},
year = {2014},
month = {1}
}

Works referenced in this record:

W3 theory: Robust computational thermochemistry in the kJ/mol accuracy range
journal, March 2004

  • Boese, A. Daniel; Oren, Mikhal; Atasoylu, Onur
  • The Journal of Chemical Physics, Vol. 120, Issue 9
  • DOI: 10.1063/1.1638736

Size-consistency corrections for configuration interaction calculations
journal, May 1988


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

  • Werner, Hans-Joachim; Knowles, Peter J.; Knizia, Gerald
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 2
  • DOI: 10.1002/wcms.82

Direct configuration interaction with a reference state composed of many reference configurations
journal, November 1980

  • Siegbahn, Per E. M.
  • International Journal of Quantum Chemistry, Vol. 18, Issue 5
  • DOI: 10.1002/qua.560180510

HOCO Radical Chemistry
journal, December 2010

  • Francisco, Joseph S.; Muckerman, James T.; Yu, Hua-Gen
  • Accounts of Chemical Research, Vol. 43, Issue 12
  • DOI: 10.1021/ar100087v

Chemical Kinetic Modeling Study of the Effects of Oxygenated Hydrocarbons on Soot Emissions from Diesel Engines
journal, June 2006

  • Westbrook, Charles K.; Pitz, William J.; Curran, Henry J.
  • The Journal of Physical Chemistry A, Vol. 110, Issue 21
  • DOI: 10.1021/jp056362g

Ab initio total atomization energies of small molecules — towards the basis set limit
journal, September 1996


In pursuit of the ab initio limit for conformational energy prototypes
journal, June 1998

  • Császár, Attila G.; Allen, Wesley D.; Schaefer, Henry F.
  • The Journal of Chemical Physics, Vol. 108, Issue 23
  • DOI: 10.1063/1.476449

A priori calculation of molecular properties to chemical accuracy
journal, August 2004

  • Helgaker, Trygve; Ruden, Torgeir A.; Jørgensen, Poul
  • Journal of Physical Organic Chemistry, Vol. 17, Issue 11
  • DOI: 10.1002/poc.841

Cholesky decomposition within local multireference singles and doubles configuration interaction
journal, February 2010

  • Chwee, Tsz S.; Carter, Emily A.
  • The Journal of Chemical Physics, Vol. 132, Issue 7
  • DOI: 10.1063/1.3315419

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

Linear scaling multireference singles and doubles configuration interaction
journal, June 2008

  • Chwee, Tsz S.; Szilva, Andrew B.; Lindh, Roland
  • The Journal of Chemical Physics, Vol. 128, Issue 22
  • DOI: 10.1063/1.2937443

Introduction to Active Thermochemical Tables:  Several “Key” Enthalpies of Formation Revisited
journal, November 2004

  • Ruscic, Branko; Pinzon, Reinhardt E.; Morton, Melita L.
  • The Journal of Physical Chemistry A, Vol. 108, Issue 45
  • DOI: 10.1021/jp047912y

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

Analysis of and remedies for unphysical ground states of the multireference averaged coupled-pair functional
journal, January 2014

  • Krisiloff, David B.; Oyeyemi, Victor B.; Libisch, Florian
  • The Journal of Chemical Physics, Vol. 140, Issue 2
  • DOI: 10.1063/1.4861035

Some surprising failures of Brueckner coupled cluster theory
journal, May 2000

  • Crawford, T. Daniel; Stanton, John F.
  • The Journal of Chemical Physics, Vol. 112, Issue 18
  • DOI: 10.1063/1.481424

A nonorthogonal CI treatment of symmetry breaking in sigma formyloxyl radical
journal, May 1998

  • Ayala, Philippe Y.; Schlegel, H. Bernhard
  • The Journal of Chemical Physics, Vol. 108, Issue 18
  • DOI: 10.1063/1.476190

W4 theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictions
journal, October 2006

  • Karton, Amir; Rabinovich, Elena; Martin, Jan M. L.
  • The Journal of Chemical Physics, Vol. 125, Issue 14
  • DOI: 10.1063/1.2348881

Many-body perturbation theory, coupled-pair many-electron theory, and the importance of quadruple excitations for the correlation problem
journal, November 1978

  • Bartlett, Rodney J.; Purvis, George D.
  • International Journal of Quantum Chemistry, Vol. 14, Issue 5
  • DOI: 10.1002/qua.560140504

The averaged coupled-pair functional (ACPF): A size-extensive modification of MR CI(SD)
journal, January 1988


Gaussian basis sets for use in correlated molecular calculations. VI. Sextuple zeta correlation consistent basis sets for boron through neon
journal, December 1996


Local correlation in the virtual space in multireference singles and doubles configuration interaction
journal, May 2003

  • Walter, Derek; Venkatnathan, Arun; Carter, Emily A.
  • The Journal of Chemical Physics, Vol. 118, Issue 18
  • DOI: 10.1063/1.1565314

Quantitative vibronic coupling calculations: the formyloxyl radical
journal, February 2011

  • Klein, Kerstin; Garand, Etienne; Ichino, Takatoshi
  • Theoretical Chemistry Accounts, Vol. 129, Issue 3-5
  • DOI: 10.1007/s00214-011-0893-0

A complete basis set model chemistry. VI. Use of density functional geometries and frequencies
journal, February 1999

  • Montgomery, J. A.; Frisch, M. J.; Ochterski, J. W.
  • The Journal of Chemical Physics, Vol. 110, Issue 6
  • DOI: 10.1063/1.477924

Coupled-cluster theory in quantum chemistry
journal, February 2007


Gaussian-3X (G3X) theory: Use of improved geometries, zero-point energies, and Hartree–Fock basis sets
journal, January 2001

  • Curtiss, Larry A.; Redfern, Paul C.; Raghavachari, Krishnan
  • The Journal of Chemical Physics, Vol. 114, Issue 1
  • DOI: 10.1063/1.1321305

Insufficient Hartree–Fock Exchange in Hybrid DFT Functionals Produces Bent Alkynyl Radical Structures
journal, January 2012

  • Oyeyemi, Victor B.; Keith, John A.; Pavone, Michele
  • The Journal of Physical Chemistry Letters, Vol. 3, Issue 3
  • DOI: 10.1021/jz201564g

Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I
journal, October 1955

  • Mulliken, R. S.
  • The Journal of Chemical Physics, Vol. 23, Issue 10
  • DOI: 10.1063/1.1740588

Size consistency in the dilute helium gas electronic structure
journal, December 1977


Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965


Vibronic Structure of the Formyloxyl Radical (HCO 2 ) via Slow Photoelectron Velocity-Map Imaging Spectroscopy and Model Hamiltonian Calculations
journal, January 2010

  • Garand, Etienne; Klein, Kerstin; Stanton, John F.
  • The Journal of Physical Chemistry A, Vol. 114, Issue 3
  • DOI: 10.1021/jp9067894

Towards standard methods for benchmark quality ab initio thermochemistry—W1 and W2 theory
journal, August 1999

  • Martin, Jan M. L.; de Oliveira, Glênisson
  • The Journal of Chemical Physics, Vol. 111, Issue 5
  • DOI: 10.1063/1.479454

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
  • DOI: 10.1063/1.464913

HEAT: High accuracy extrapolated ab initio thermochemistry
journal, December 2004

  • Tajti, Attila; Szalay, Péter G.; Császár, Attila G.
  • The Journal of Chemical Physics, Vol. 121, Issue 23
  • DOI: 10.1063/1.1811608

MOLCAS 7: The Next Generation
journal, January 2010

  • Aquilante, Francesco; De Vico, Luca; Ferré, Nicolas
  • Journal of Computational Chemistry, Vol. 31, Issue 1
  • DOI: 10.1002/jcc.21318

Transient Infrared Absorption Spectrum of the ν1 Fundamental of trans-HOCO
journal, September 1993


To Multireference or not to Multireference: That is the Question?
journal, June 2002

  • Bartlett, Rodney
  • International Journal of Molecular Sciences, Vol. 3, Issue 6
  • DOI: 10.3390/i3060579

Predicting the Heats of Formation of Model Hydrocarbons up to Benzene
journal, April 2000

  • Feller, David; Dixon, David A.
  • The Journal of Physical Chemistry A, Vol. 104, Issue 13
  • DOI: 10.1021/jp994340m

The heat of formation of NCO
journal, September 1993

  • East, Allan L. L.; Allen, Wesley D.
  • The Journal of Chemical Physics, Vol. 99, Issue 6
  • DOI: 10.1063/1.466062

Recent advances in electronic structure theory: Method of moments of coupled-cluster equations and renormalized coupled-cluster approaches
journal, October 2002

  • Piecuch, Piotr; Kowalski, Karol; Pimienta, Ian S. O.
  • International Reviews in Physical Chemistry, Vol. 21, Issue 4
  • DOI: 10.1080/0144235021000053811

Symmetry breaking in molecular calculations and the reliable prediction of equilibrium geometries. The formyloxyl radical as an example
journal, October 1985

  • McLean, A. D.; Lengsfield, B. H.; Pacansky, J.
  • The Journal of Chemical Physics, Vol. 83, Issue 7
  • DOI: 10.1063/1.449162

Variational configuration interaction methods and comparison with perturbation theory
journal, January 1977

  • Pople, J. A.; Seeger, R.; Krishnan, R.
  • International Journal of Quantum Chemistry, Vol. 12, Issue S11
  • DOI: 10.1002/qua.560120820

Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges
journal, January 2012

  • Peterson, Kirk A.; Feller, David; Dixon, David A.
  • Theoretical Chemistry Accounts, Vol. 131, Issue 1
  • DOI: 10.1007/s00214-011-1079-5

General Performance of Density Functionals
journal, October 2007

  • Sousa, Sérgio Filipe; Fernandes, Pedro Alexandrino; Ramos, Maria João
  • The Journal of Physical Chemistry A, Vol. 111, Issue 42
  • DOI: 10.1021/jp0734474

Active Thermochemical Tables: thermochemistry for the 21st century
journal, January 2005

  • Ruscic, Branko; Pinzon, Reinhardt E.; Laszewski, Gregor von
  • Journal of Physics: Conference Series, Vol. 16
  • DOI: 10.1088/1742-6596/16/1/078

Inhomogeneous Electron Gas
journal, November 1964


Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
journal, September 1992


A diagnostic for determining the quality of single-reference electron correlation methods
journal, April 1989

  • Lee, Timothy J.; Taylor, Peter R.
  • International Journal of Quantum Chemistry, Vol. 36, Issue S23
  • DOI: 10.1002/qua.560360824

Why are the Interaction Energies of Charge-Transfer Complexes Challenging for DFT?
journal, April 2012

  • Steinmann, Stephan N.; Piemontesi, Cyril; Delachat, Aurore
  • Journal of Chemical Theory and Computation, Vol. 8, Issue 5
  • DOI: 10.1021/ct200930x

The performance of the explicitly correlated coupled cluster method. I. The four‐electron systems Be, Li , and LiH
journal, July 1995

  • Noga, Jozef; Tunega, Daniel; Klopper, Wim
  • The Journal of Chemical Physics, Vol. 103, Issue 1
  • DOI: 10.1063/1.469643

Approximately size extensive local multireference singles and doubles configuration interaction
journal, January 2012

  • Krisiloff, David B.; Carter, Emily A.
  • Physical Chemistry Chemical Physics, Vol. 14, Issue 21
  • DOI: 10.1039/c2cp23757a

Basis set convergence in second-row compounds. The importance of core polarization functions
journal, January 1998


Assessment of Gaussian-2 and density functional theories for the computation of ionization potentials and electron affinities
journal, July 1998

  • Curtiss, Larry A.; Redfern, Paul C.; Raghavachari, Krishnan
  • The Journal of Chemical Physics, Vol. 109, Issue 1
  • DOI: 10.1063/1.476538

A general state-selective multireference coupled-cluster algorithm
journal, July 2002

  • Kállay, Mihály; Szalay, Péter G.; Surján, Péter R.
  • The Journal of Chemical Physics, Vol. 117, Issue 3
  • DOI: 10.1063/1.1483856

A new version of the multireference averaged coupled-pair functional (MR-ACPF-2)
journal, January 2001

  • Gdanitz, Robert J.
  • International Journal of Quantum Chemistry, Vol. 85, Issue 4-5
  • DOI: 10.1002/qua.10019

Gaussian-3 (G3) theory for molecules containing first and second-row atoms
journal, November 1998

  • Curtiss, Larry A.; Raghavachari, Krishnan; Redfern, Paul C.
  • The Journal of Chemical Physics, Vol. 109, Issue 18
  • DOI: 10.1063/1.477422

Progress in detailed kinetic modeling of the combustion of oxygenated components of biofuels
journal, July 2012


Transient diode laser absorption spectroscopy of the ν 2 fundamental of trans ‐HOCO and DOCO
journal, September 1992

  • Sears, Trevor J.; Fawzy, Wafaa M.; Johnson, Philip M.
  • The Journal of Chemical Physics, Vol. 97, Issue 6
  • DOI: 10.1063/1.462939