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Title: Restricted Hartree Fock using complex-valued orbitals: A long-known but neglected tool in electronic structure theory

Authors:
 [1];  [1];  [1]
+ Show Author Affiliations
  1. Department of Chemistry, University of California, Berkeley, California 94720, USA and Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1228481
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
The Journal of Chemical Physics
Additional Journal Information:
Journal Name: The Journal of Chemical Physics Journal Volume: 142 Journal Issue: 2; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Small, David W., Sundstrom, Eric J., and Head-Gordon, Martin. Restricted Hartree Fock using complex-valued orbitals: A long-known but neglected tool in electronic structure theory. United States: N. p., 2015. Web. doi:10.1063/1.4905120.
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Small, David W., Sundstrom, Eric J., & Head-Gordon, Martin. Restricted Hartree Fock using complex-valued orbitals: A long-known but neglected tool in electronic structure theory. United States. https://doi.org/10.1063/1.4905120
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Small, David W., Sundstrom, Eric J., and Head-Gordon, Martin. Fri . "Restricted Hartree Fock using complex-valued orbitals: A long-known but neglected tool in electronic structure theory". United States. https://doi.org/10.1063/1.4905120.
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@article{osti_1228481,
title = {Restricted Hartree Fock using complex-valued orbitals: A long-known but neglected tool in electronic structure theory},
author = {Small, David W. and Sundstrom, Eric J. and Head-Gordon, Martin},
abstractNote = {},
doi = {10.1063/1.4905120},
journal = {The Journal of Chemical Physics},
number = 2,
volume = 142,
place = {United States},
year = {Fri Jan 09 00:00:00 EST 2015},
month = {Fri Jan 09 00:00:00 EST 2015}
}
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Cr2 in density-functional theory: approximate spin projection
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Strongly orthogonal geminals: size-extensive and variational reference states
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Conrotatory and disrotatory stationary points for the electrocyclic isomerization of cyclobutene to cis-butadiene
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Excited electronic states from a variational approach based on symmetry-projected Hartree–Fock configurations
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Single determinant wave functions
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Are atoms sic to molecular electronic wavefunctions? II. Analysis of fors orbitals
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Behavior of the APSG electronic wavefunction near the electron-electron coalescence point
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The influence of orbital rotation on the energy of closed-shell wavefunctions
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First Principles Dynamics and Minimum Energy Pathways for Mechanochemical Ring Opening of Cyclobutene
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  • Ong, Mitchell T.; Leiding, Jeff; Tao, Hongli
  • Journal of the American Chemical Society, Vol. 131, Issue 18
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Local spin from strongly orthogonal geminal wavefunctions
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Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
journal, November 1994

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The application of the Woodward–Hoffmann orbital symmetry rules to concerted organic reactions
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Locating Multiple Self-Consistent Field Solutions: An Approach Inspired by Metadynamics
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Chemiexcitation mechanims. Role of symmetry and spin-orbit coupling in diradicals
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Unitary perturbation theory applied to multiconfigurational reference functions
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Communication: The distinguishable cluster approximation
journal, July 2013

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Accurate Theoretical Chemistry with Coupled Pair Models
journal, May 2009

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Quadratic Description of Conical Intersections:  Characterization of Critical Points on the Extended Seam
journal, March 2007

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Locating conical intersections relevant to photochemical reactions
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Diradicals, antiaromaticity, and the pseudo-Jahn-Teller effect: Electronic and rovibronic structures of the cyclopentadienyl cation
journal, July 2007

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A geometric approach to direct minimization
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The behavior of density functionals with respect to basis set. I. The correlation consistent basis sets
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Cr2 revisited
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Basis-set convergence of the energy in molecular Hartree–Fock calculations
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Theoretical study on the photochemical reactions of butadiene, cyclobutene and bicyclobutane
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A tractable and accurate electronic structure method for static correlations: The perfect hextuples model
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A geminal model chemistry
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Conrotatory and disrotatory pathways in the electrocyclic isomerization of cyclobutene to cis-butadiene: The spin-coupled viewpoint
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Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions
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The multifacet graphically contracted function method. I. Formulation and implementation
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Bondpseudorotation, Jahn-Teller, and pseudo-Jahn-Teller effects in the cyclopentadienyl cation and its pentahalogeno derivatives
journal, April 2012

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A multireference configuration interaction method based on the separated electron pair wave functions
journal, January 2005

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Ionization energies of water from PNO-CI calculations
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  • Meyer, Wilfried
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The intrinsic reaction coordinate and the rotational barrier in silaethylene
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A conical intersection mechanism for the photochemistry of butadiene. A MC-SCF study
journal, May 1993

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Analytic energy gradient for the projected Hartree–Fock method
journal, May 2014

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Coupled Cluster Valence Bond Method: Efficient Computer Implementation and Application to Multiple Bond Dissociations and Strong Correlations in the Acenes
journal, April 2014

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Are atoms intrinsic to molecular electronic wavefunctions? III. Analysis of FORS configurations
journal, September 1982

The reaction C3H3+ + acetylene and the structural isomers of C5H5+
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Application of an approximate double substitution coupled cluster (ACCD) method to the potential curves of CO and NeHe: Higher order correlation effects in chemically and weakly bonded molecules
journal, September 1981

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The Construction and Interpretation of Mcscf Wavefunctions
journal, October 1998

Nonradiative Deactivation Mechanisms of Uracil, Thymine, and 5-Fluorouracil: A Comparative ab Initio Study
journal, December 2011

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Radiationless Decay Mechanism of Cytosine:  An Ab Initio Study with Comparisons to the Fluorescent Analogue 5-Methyl-2-pyrimidinone
journal, April 2007

  • Kistler, Kurt A.; Matsika, Spiridoula
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What is the Preferred Structure of the Singlet Cyclopentadienyl Cation?
journal, January 1993

Accurate ab initio potential energy curve of O2. II. Core-valence correlations, relativistic contributions, and vibration-rotation spectrum
journal, February 2010

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Extended Hartree-Fock calculations for the helium ground state
journal, July 1967

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  • International Journal of Quantum Chemistry, Vol. 1, Issue 4
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General atomic and molecular electronic structure system
journal, November 1993

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Size Consistency Error in the Antisymmetric Geminal Power Wave Function can be Completely Removed
journal, November 2012

Singlet and triplet energy surfaces of NiH 2
journal, May 1983

  • Blomberg, M. R. A.; Siegbahn, P. E. M.
  • The Journal of Chemical Physics, Vol. 78, Issue 9
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Photophysics of xanthine: computational study of the radiationless decay mechanisms
journal, January 2009

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A directCI method with a multiconfigurational reference state
journal, March 1980

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C2V Insertion pathway for BeH2: A test problem for the coupled-cluster single and double excitation model
journal, March 1983

  • Purvis, George D.; Shepard, Ron; Brown, Franklin B.
  • International Journal of Quantum Chemistry, Vol. 23, Issue 3
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Rigorously extensive orbital-invariant renormalized perturbative triples corrections from quasi-variational coupled cluster theory
journal, February 2013

  • Robinson, James B.; Knowles, Peter J.
  • The Journal of Chemical Physics, Vol. 138, Issue 7
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Treating molecules in arbitrary spin states using the parametric two-electron reduced-density-matrix method
journal, July 2012

  • Schwerdtfeger, Christine A.; Mazziotti, David A.
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Violation of the symmetry rule for the [ 2 + 2 ] addition in the chemisorption of C 2 H 4 on Si(100)
journal, October 2005

Molecular quadrupole moment functions of HF and N 2 . I. Ab initio linear‐response coupled‐cluster results
journal, March 1996

  • Piecuch, Piotr; Kondo, Anne E.; Špirko, Vladimír
  • The Journal of Chemical Physics, Vol. 104, Issue 12
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A comparative study of single reference correlation methods of the coupled-pair type
journal, January 2008

On the non-validity of the hartree-fock picture in metallocenes
journal, November 1981

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