Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states

Oosterbaan, Katherine J.; White, Alec F.; Head-Gordon, Martin

doi:10.1063/1.5023051

Title: Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states

Abstract

In this paper, we present the non-orthogonal configuration interaction singles (NOCIS) method for calculating core-excited states of closed-shell molecules. NOCIS is a black-box variant of NOCI, which uses A different core-ionized determinants for a molecule with A atoms of a given element to form single substitutions. NOCIS is a variational, spin-pure, size-consistent ab initio method that dramatically improves on standard CIS by capturing essential orbital relaxation effects, in addition to essential configuration interaction. We apply it to the calculation of core-excitations for several smaller molecules and demonstrate that it performs competitively with other Hartree-Fock and DFT-based methods. We also benchmark it in several basis sets.

Authors:

Oosterbaan, Katherine J. ^[1]; White, Alec F. ^[1];

^[1]

Univ. of California, Berkeley, CA (United States). Dept. of Chemistry; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Chemical Sciences Division

Publication Date:: Sat Jul 28 00:00:00 EDT 2018

Research Org.:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1506339

Alternate Identifier(s):: OSTI ID: 1461929

Grant/Contract Number:: AC02-05CH11231

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Volume: 149; Journal Issue: 4; 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


                    Oosterbaan, Katherine J., White, Alec F., and Head-Gordon, Martin. Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states.  United States: N. p., 2018. 
Web.  doi:10.1063/1.5023051.

Copy to clipboard


                    Oosterbaan, Katherine J., White, Alec F., & Head-Gordon, Martin. Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states.  United States.  https://doi.org/10.1063/1.5023051

Copy to clipboard


                    Oosterbaan, Katherine J., White, Alec F., and Head-Gordon, Martin. Sat .  
"Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states".  United States.  https://doi.org/10.1063/1.5023051.  https://www.osti.gov/servlets/purl/1506339.

Copy to clipboard


                    
@article{osti_1506339,

  title        = {Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states},

  author       = {Oosterbaan, Katherine J. and White, Alec F. and Head-Gordon, Martin},

  abstractNote = {In this paper, we present the non-orthogonal configuration interaction singles (NOCIS) method for calculating core-excited states of closed-shell molecules. NOCIS is a black-box variant of NOCI, which uses A different core-ionized determinants for a molecule with A atoms of a given element to form single substitutions. NOCIS is a variational, spin-pure, size-consistent ab initio method that dramatically improves on standard CIS by capturing essential orbital relaxation effects, in addition to essential configuration interaction. We apply it to the calculation of core-excitations for several smaller molecules and demonstrate that it performs competitively with other Hartree-Fock and DFT-based methods. We also benchmark it in several basis sets.},

  doi          = {10.1063/1.5023051},

  journal      = {Journal of Chemical Physics},

  number       = 4,

  volume       = 149,

  place        = {United States},

  year         = {Sat Jul 28 00:00:00 EDT 2018},

  month        = {Sat Jul 28 00:00:00 EDT 2018}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (Publisher)

Accepted Manuscript (DOE)

Publisher's Version of Record

https://doi.org/10.1063/1.5023051

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 44 works

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Works referenced in this record:

Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space
journal, May 2008

Krylov, Anna I.
Annual Review of Physical Chemistry, Vol. 59, Issue 1
DOI: 10.1146/annurev.physchem.59.032607.093602

Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method (MOM) ^†
journal, December 2008

Gilbert, Andrew T. B.; Besley, Nicholas A.; Gill, Peter M. W.
The Journal of Physical Chemistry A, Vol. 112, Issue 50
DOI: 10.1021/jp801738f

Energy decomposition analysis of single bonds within Kohn–Sham density functional theory
journal, November 2017

Levine, Daniel S.; Head-Gordon, Martin
Proceedings of the National Academy of Sciences, Vol. 114, Issue 48
DOI: 10.1073/pnas.1715763114

Many-body theory of core-valence excitations
journal, March 1981

Barth, A.; Cederbaum, L. S.
Physical Review A, Vol. 23, Issue 3
DOI: 10.1103/physreva.23.1038

Inner shell electron energy loss studies of HCN and C2N2
journal, March 1979

Hitchcock, A. P.; Brion, C. E.
Chemical Physics, Vol. 37, Issue 3
DOI: 10.1016/0301-0104(79)85032-6

Band Theory, Valence Bond, and Tight‐Binding Calculations
journal, January 1962

Löwdin, Per‐Olov
Journal of Applied Physics, Vol. 33, Issue 1
DOI: 10.1063/1.1777106

A theoretical and experimental study of the near edge X-ray absorption fine structure (NEXAFS) and X-ray photoelectron spectra (XPS) of nucleobases: Thymine and adenine
journal, May 2008

Plekan, O.; Feyer, V.; Richter, R.
Chemical Physics, Vol. 347, Issue 1-3
DOI: 10.1016/j.chemphys.2007.09.021

Broken orbital-symmetry and the description of hole states in the tetrahedral [CrO4]− anion. I. Introductory considerations and calculations on oxygen 1s hole states
journal, January 1981

Broer, R.; Nieuwpoort, W. C.
Chemical Physics, Vol. 54, Issue 3
DOI: 10.1016/0301-0104(81)85107-5

Calculation of near-edge X-ray absorption fine structure with the CIS(D) method
journal, September 2008

Asmuruf, Frans A.; Besley, Nicholas A.
Chemical Physics Letters, Vol. 463, Issue 1-3
DOI: 10.1016/j.cplett.2008.08.054

A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: Application to transition metal L-edge X-ray absorption spectroscopy
journal, May 2013

Roemelt, Michael; Maganas, Dimitrios; DeBeer, Serena
The Journal of Chemical Physics, Vol. 138, Issue 20
DOI: 10.1063/1.4804607

Correlation of molecular valence‐ and K ‐shell photoionization resonances with bond lengths
journal, August 1989

Sheehy, J. A.; Gil, T. J.; Winstead, C. L.
The Journal of Chemical Physics, Vol. 91, Issue 3
DOI: 10.1063/1.457085

Self-consistent-field calculations of core excited states
journal, March 2009

Besley, Nicholas A.; Gilbert, Andrew T. B.; Gill, Peter M. W.
The Journal of Chemical Physics, Vol. 130, Issue 12
DOI: 10.1063/1.3092928

Theoretical core-level excitation spectra of N ₂ and CO by a new polarisation propagator method
journal, March 1985

Barth, A.; Schirmer, J.
Journal of Physics B: Atomic and Molecular Physics, Vol. 18, Issue 5
DOI: 10.1088/0022-3700/18/5/008

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

Non-orthogonal configuration interaction for the calculation of multielectron excited states
journal, March 2014

Sundstrom, Eric J.; Head-Gordon, Martin
The Journal of Chemical Physics, Vol. 140, Issue 11
DOI: 10.1063/1.4868120

Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions
journal, May 1992

Kendall, Rick A.; Dunning, Thom H.; Harrison, Robert J.
The Journal of Chemical Physics, Vol. 96, Issue 9
DOI: 10.1063/1.462569

Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon
journal, January 1993

Woon, David E.; Dunning, Thom H.
The Journal of Chemical Physics, Vol. 98, Issue 2
DOI: 10.1063/1.464303

Time-Dependent Density Functional Theory Study of the X-ray Absorption Spectroscopy of Acetylene, Ethylene, and Benzene on Si(100)
journal, January 2007

Besley, Nicholas A.; Noble, Adam
The Journal of Physical Chemistry C, Vol. 111, Issue 8
DOI: 10.1021/jp065160x

Corresponding Orbitals and the Nonorthogonality Problem in Molecular Quantum Mechanics
journal, September 1967

King, Harry F.; Stanton, Richard E.; Kim, Hojing
The Journal of Chemical Physics, Vol. 47, Issue 6
DOI: 10.1063/1.1712221

$K$ -shell photoabsorption coefficients of $O_{2}$ , C $O_{2}$ , CO, and $N_{2}$ O
journal, September 1979

Barrus, D. M.; Blake, R. L.; Burek, A. J.
Physical Review A, Vol. 20, Issue 3
DOI: 10.1103/physreva.20.1045

Analysis of Electronic Transitions as the Difference of Electron Attachment and Detachment Densities
journal, September 1995

Head-Gordon, Martin; Grana, Ana M.; Maurice, David
The Journal of Physical Chemistry, Vol. 99, Issue 39
DOI: 10.1021/j100039a012

Nitrogen K-shell excitation in N ₂ , NO and N ₂ O by high-resolution electron energy-loss spectroscopy
journal, March 1980

Tronc, M.; King, G. C.; Read, F. H.
Journal of Physics B: Atomic and Molecular Physics, Vol. 13, Issue 5
DOI: 10.1088/0022-3700/13/5/025

Carbon and oxygen K-edge photoionization of the CO molecule
journal, September 1990

Domke, M.; Xue, C.; Puschmann, A.
Chemical Physics Letters, Vol. 173, Issue 1
DOI: 10.1016/0009-2614(90)85314-3

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

Shao, Yihan; Gan, Zhengting; Epifanovsky, Evgeny
Molecular Physics, Vol. 113, Issue 2
DOI: 10.1080/00268976.2014.952696

Toward a systematic molecular orbital theory for excited states
journal, January 1992

Foresman, James B.; Head-Gordon, Martin; Pople, John A.
The Journal of Physical Chemistry, Vol. 96, Issue 1
DOI: 10.1021/j100180a030

Fine structure above the carbon K-edge in methane and in the fluoromethanes
journal, March 1978

Brown, Frederick C.; Bachrach, R. Z.; Bianconi, A.
Chemical Physics Letters, Vol. 54, Issue 3
DOI: 10.1016/0009-2614(78)85253-1

Broken orbital symmetry and the description of valence hole states in the tetrahedral [CrO4]2? anion
journal, January 1988

Broer, R.; Nieuwpoort, W. C.
Theoretica Chimica Acta, Vol. 73, Issue 5-6
DOI: 10.1007/bf00527744

Carbon K-shell excitation in small molecules by high-resolution electron impact
journal, January 1979

Tronc, M.; King, G. C.; Read, F. H.
Journal of Physics B: Atomic and Molecular Physics, Vol. 12, Issue 1
DOI: 10.1088/0022-3700/12/1/020

Relativistic four-component static-exchange approximation for core-excitation processes in molecules
journal, February 2006

Ekström, Ulf; Norman, Patrick; Carravetta, Vincenzo
Physical Review A, Vol. 73, Issue 2
DOI: 10.1103/physreva.73.022501

K-shell excitation of HF and F ₂ studied by electron energy-loss spectroscopy
journal, November 1981

Hitchcock, A. P.; Brion, C. E.
Journal of Physics B: Atomic and Molecular Physics, Vol. 14, Issue 22
DOI: 10.1088/0022-3700/14/22/022

Time-dependent density functional calculations of ligand K-edge X-ray absorption spectra
journal, March 2008

DeBeer George, Serena; Petrenko, Taras; Neese, Frank
Inorganica Chimica Acta, Vol. 361, Issue 4
DOI: 10.1016/j.ica.2007.05.046

Non-orthogonal approaches to the study of magnetic interactions
journal, January 2003

Broer, R.; Hozoi, L.; Nieuwpoort, W. C.
Molecular Physics, Vol. 101, Issue 1-2
DOI: 10.1080/0026897021000035205

Static exchange and quantum defect analysis of x-ray absorption spectra of carbonyl compounds
journal, December 1996

Yang, Li; Ågren, Hans; Carravetta, Vincenzo
Physica Scripta, Vol. 54, Issue 6
DOI: 10.1088/0031-8949/54/6/011

Direct SCF direct static-exchange calculations of electronic spectra
journal, October 1997

�gren, Hans; Carravetta, Vincenzo; Vahtras, Olav
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 97, Issue 1-4
DOI: 10.1007/s002140050234

A long-range correction scheme for generalized-gradient-approximation exchange functionals
journal, August 2001

Iikura, Hisayoshi; Tsuneda, Takao; Yanai, Takeshi
The Journal of Chemical Physics, Vol. 115, Issue 8
DOI: 10.1063/1.1383587

Development of density functionals for thermochemical kinetics
journal, August 2004

Boese, A. Daniel; Martin, Jan M. L.
The Journal of Chemical Physics, Vol. 121, Issue 8
DOI: 10.1063/1.1774975

Hole localization and symmetry breaking
journal, January 1998

Broer, R.; Nieuwpoort, W. C.
Journal of Molecular Structure: THEOCHEM, Vol. 458, Issue 1-2
DOI: 10.1016/s0166-1280(98)00345-5

Assessment of basis sets for density functional theory-based calculations of core-electron spectroscopies
journal, December 2017

Fouda, Adam E. A.; Besley, Nicholas A.
Theoretical Chemistry Accounts, Vol. 137, Issue 1
DOI: 10.1007/s00214-017-2181-0

Size consistent formulations of the perturb-then-diagonalize Møller-Plesset perturbation theory correction to non-orthogonal configuration interaction
journal, August 2016

Yost, Shane R.; Head-Gordon, Martin
The Journal of Chemical Physics, Vol. 145, Issue 5
DOI: 10.1063/1.4959794

Many-body theory of core holes
journal, July 1980

Cederbaum, L. S.; Domcke, W.; Schirmer, J.
Physical Review A, Vol. 22, Issue 1
DOI: 10.1103/physreva.22.206

Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals
journal, January 2009

Besley, Nicholas A.; Peach, Michael J. G.; Tozer, David J.
Physical Chemistry Chemical Physics, Vol. 11, Issue 44
DOI: 10.1039/b912718f

The algebraic diagrammatic construction scheme for the polarization propagator for the calculation of excited states
journal, September 2014

Dreuw, Andreas; Wormit, Michael
Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 5, Issue 1
DOI: 10.1002/wcms.1206

Hartree–Fock solutions as a quasidiabatic basis for nonorthogonal configuration interaction
journal, September 2009

Thom, Alex J. W.; Head-Gordon, Martin
The Journal of Chemical Physics, Vol. 131, Issue 12
DOI: 10.1063/1.3236841

X-ray absorption spectra from the resonant-convergent first-order polarization propagator approach
journal, October 2006

Ekström, Ulf; Norman, Patrick
Physical Review A, Vol. 74, Issue 4
DOI: 10.1103/physreva.74.042722

Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation
journal, January 1997

Curtiss, Larry A.; Raghavachari, Krishnan; Redfern, Paul C.
The Journal of Chemical Physics, Vol. 106, Issue 3
DOI: 10.1063/1.473182

Analysis and comparison of CVS-ADC approaches up to third order for the calculation of core-excited states
journal, June 2015

Wenzel, Jan; Holzer, Andre; Wormit, Michael
The Journal of Chemical Physics, Vol. 142, Issue 21
DOI: 10.1063/1.4921841

Carbon K-shell excitation of C2H2, C2H4, C2H6 and C6H6 by 2.5 keV electron impact
journal, January 1977

Hitchcock, A. P.; Brion, C. E.
Journal of Electron Spectroscopy and Related Phenomena, Vol. 10, Issue 3
DOI: 10.1016/0368-2048(77)85029-9

Property evaluation and orbital relaxation in coupled cluster methods
journal, July 1987

Salter, E. A.; Sekino, Hideo; Bartlett, Rodney J.
The Journal of Chemical Physics, Vol. 87, Issue 1
DOI: 10.1063/1.453596

Beyond Time-Dependent Density Functional Theory Using Only Single Excitations: Methods for Computational Studies of Excited States in Complex Systems
journal, April 2016

Herbert, John M.; Zhang, Xing; Morrison, Adrian F.
Accounts of Chemical Research, Vol. 49, Issue 5
DOI: 10.1021/acs.accounts.6b00047

Tautomerism in Cytosine and Uracil: An Experimental and Theoretical Core Level Spectroscopic Study
journal, May 2009

Feyer, Vitaliy; Plekan, Oksana; Richter, Robert
The Journal of Physical Chemistry A, Vol. 113, Issue 19
DOI: 10.1021/jp900998a

Polarization Propagator for X-Ray Spectra
journal, October 2006

Ekström, Ulf; Norman, Patrick; Carravetta, Vincenzo
Physical Review Letters, Vol. 97, Issue 14
DOI: 10.1103/physrevlett.97.143001

Equation of motion coupled cluster method for electron attachment
journal, March 1995

Nooijen, Marcel; Bartlett, Rodney J.
The Journal of Chemical Physics, Vol. 102, Issue 9
DOI: 10.1063/1.468592

Single determinant wave functions
journal, October 1961

Amos, A. T.; Hall, G. G.
Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, Vol. 263, Issue 1315, p. 483-493
DOI: 10.1098/rspa.1961.0175

Resonant photofragmentation of methanol at the carbon and oxygen K-edge by high-resolution ion-yield spectroscopy
journal, January 1999

Hempelmann, A.; Piancastelli, M. N.; Heiser, F.
Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 32, Issue 11
DOI: 10.1088/0953-4075/32/11/315

A doubles correction to electronic excited states from configuration interaction in the space of single substitutions
journal, March 1994

Head-Gordon, Martin; Rico, Rudolph J.; Oumi, Manabu
Chemical Physics Letters, Vol. 219, Issue 1-2
DOI: 10.1016/0009-2614(94)00070-0

K-shell excitation spectra of CO, N2 and O2
journal, January 1980

Hitchcock, A. P.; Brion, C. E.
Journal of Electron Spectroscopy and Related Phenomena, Vol. 18, Issue 1
DOI: 10.1016/0368-2048(80)80001-6

A preconditioned Newton algorithm for the nearest correlation matrix
journal, June 2009

Borsdorf, R.; Higham, N. J.
IMA Journal of Numerical Analysis, Vol. 30, Issue 1
DOI: 10.1093/imanum/drn085

Direct, atomic orbital, static exchange calculations of photoabsorption spectra of large molecules and clusters
journal, May 1994

Ågren, Hans; Carravetta, Vincenzo; Vahtras, Olav
Chemical Physics Letters, Vol. 222, Issue 1-2
DOI: 10.1016/0009-2614(94)00318-1

Works referencing / citing this record:

Global elucidation of broken symmetry solutions to the independent particle model through a Lie algebraic approach
journal, November 2018

Thompson, Lee M.
The Journal of Chemical Physics, Vol. 149, Issue 19
DOI: 10.1063/1.5049827

Erratum: “Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states” [J. Chem. Phys. 149, 044116 (2018)]
journal, October 2018

Oosterbaan, Katherine J.; White, Alec F.; Head-Gordon, Martin
The Journal of Chemical Physics, Vol. 149, Issue 13
DOI: 10.1063/1.5056181

Coupled cluster study of the x-ray absorption spectra of formaldehyde derivatives at the oxygen, carbon, and fluorine K-edges
journal, August 2019

Frati, Federica; de Groot, Frank; Cerezo, Javier
The Journal of Chemical Physics, Vol. 151, Issue 6
DOI: 10.1063/1.5097650

Excited states via coupled cluster theory without equation-of-motion methods: Seeking higher roots with application to doubly excited states and double core hole states
journal, December 2019

Lee, Joonho; Small, David W.; Head-Gordon, Martin
The Journal of Chemical Physics, Vol. 151, Issue 21
DOI: 10.1063/1.5128795

Excited States via Coupled Cluster Theory without Equation-of-Motion Methods: Seeking Higher Roots with Application to Doubly Excited States and Double Core Hole States
text, January 2019

Lee, Joonho; Small, David W.; Head-Gordon, Martin
arXiv
DOI: 10.48550/arxiv.1909.10096

Highly Accurate Prediction of Core Spectra of Molecules at Density Functional Theory Cost: Attaining Sub-electronvolt Error from a Restricted Open-Shell Kohn–Sham Approach
journal, January 2020

Hait, Diptarka; Head-Gordon, Martin
The Journal of Physical Chemistry Letters, Vol. 11, Issue 3
DOI: 10.1021/acs.jpclett.9b03661

Excited States via Coupled Cluster Theory without Equation-of-Motion Methods: Seeking Higher Roots with Application to Doubly Excited States and Double Core Hole States
text, January 2019

Lee, Joonho; Small, David W.; Head-Gordon, Martin
arXiv
DOI: 10.48550/arxiv.1909.10096

Excited state orbital optimization via minimizing the square of the gradient: General approach and application to singly and doubly excited states via density functional theory
text, January 2019

Hait, Diptarka; Head-Gordon, Martin
arXiv
DOI: 10.48550/arxiv.1911.04709

Similar Records in DOE PAGES and OSTI.GOV collections:

Generalized single excitation configuration interaction: an investigation into the impact of the inclusion of non-orthogonality on the calculation of core-excited states

Journal Article Oosterbaan, Katherine J. ; White, Alec F. ; Hait, Diptarka ; ... - Physical Chemistry Chemical Physics. PCCP

In this paper, we investigate different non-orthogonal generalizations of the configuration interaction with single substitutions (CIS) method for the calculation of core-excited states. Fully non-orthogonal CIS (NOCIS) has been described previously for species with singlet and doublet ground states, and this paper reports the extension to molecules in their triplet ground state. In addition to NOCIS, we present a novel method, one-center NOCIS (1C-NOCIS), for open-shell molecules which is intermediate between NOCIS and the computationally less demanding static exchange approximation (STEX). We explore this hierarchy of spin-pure methods for core excitations of molecules with singlet, doublet, and triplet ground states.more »« less
Cited by 15
https://doi.org/10.1039/c9cp06592j

Full Text Available
Erratum: “Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states” [J. Chem. Phys. 149, 044116 (2018)]

Journal Article Oosterbaan, Katherine J. ; White, Alec F. ; Head-Gordon, Martin - Journal of Chemical Physics

In our recent publication, we incorrectly stated some of the CIS and TDDFT k-edge excitations. Specifically the errors were in the CIS k-edge for all molecules except C2N2 and C2H6 and the TDDFT k-edge for only C2H2, N2, CO2 O, F2, and C2H2, all of which are shown in Table II of the original paper. A corrected version of that table can be found below. This changes our results slightly in that the RMSEs of the CIS and the TDDFT results are slightly reduced, but it does not change the primary conclusion that NOCIS is a promising method for calculatingmore »« less
Cited by 1
https://doi.org/10.1063/1.5056181

Full Text Available
Non-orthogonal configuration interaction for the calculation of multielectron excited states

Journal Article Sundstrom, Eric J., E-mail: eric.jon.sundstrom@berkeley.edu ; Head-Gordon, Martin - Journal of Chemical Physics

We apply Non-orthogonal Configuration Interaction (NOCI) to molecular systems where multielectron excitations, in this case double excitations, play a substantial role: the linear polyenes and β-carotene. We demonstrate that NOCI when applied to systems with extended conjugation, provides a qualitatively correct wavefunction at a fraction of the cost of many other multireference treatments. We also present a new extension to this method allowing for purification of higher-order spin states by utilizing Generalized Hartree-Fock Slater determinants and the details for computing 〈S{sup 2}〉 for the ground and excited states.
https://doi.org/10.1063/1.4868120
An efficient computational scheme for electronic excitation spectra of molecules in solution using the symmetry-adapted cluster–configuration interaction method: The accuracy of excitation energies and intuitive charge-transfer indices

Journal Article Fukuda, Ryoichi ; Ehara, Masahiro ; Elements Strategy Initiative for Catalysts and Batteries - Journal of Chemical Physics

Solvent effects on electronic excitation spectra are considerable in many situations; therefore, we propose an efficient and reliable computational scheme that is based on the symmetry-adapted cluster-configuration interaction (SAC-CI) method and the polarizable continuum model (PCM) for describing electronic excitations in solution. The new scheme combines the recently proposed first-order PCM SAC-CI method with the PTE (perturbation theory at the energy level) PCM SAC scheme. This is essentially equivalent to the usual SAC and SAC-CI computations with using the PCM Hartree-Fock orbital and integrals, except for the additional correction terms that represent solute-solvent interactions. The test calculations demonstrate that themore »« less
https://doi.org/10.1063/1.4897561
Accurate Bond Energies of Hydrocarbons from Complete Basis Set Extrapolated Multi-Reference Singles and Doubles Configuration Interaction

Journal Article Oyeyemi, Victor B ; Pavone, Michele ; Carter, Emily A - ChemPhysChem

Quantum chemistry has become one of the most reliable tools for characterizing the thermochemical underpinnings of reactions, such as bond dissociation energies (BDEs). The accurate prediction of these particular properties (BDEs) are challenging for ab initio methods based on perturbative corrections or coupled cluster expansions of the single-determinant Hartree-Fock wave function: the processes of bond breaking and forming are inherently multi-configurational and require an accurate description of non-dynamical electron correlation. To this end, we present a systematic ab initio approach for computing BDEs that is based on three components: (1) multi-reference single and double excitation configuration interaction (MRSDCI) for themore »« less
https://doi.org/10.1002/cphc.201100447

Similar Records

Title: Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states

Abstract

Citation Formats

Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space journal, May 2008

Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method (MOM) † journal, December 2008

Energy decomposition analysis of single bonds within Kohn–Sham density functional theory journal, November 2017

Many-body theory of core-valence excitations journal, March 1981

Inner shell electron energy loss studies of HCN and C2N2 journal, March 1979

Band Theory, Valence Bond, and Tight‐Binding Calculations journal, January 1962

A theoretical and experimental study of the near edge X-ray absorption fine structure (NEXAFS) and X-ray photoelectron spectra (XPS) of nucleobases: Thymine and adenine journal, May 2008

Broken orbital-symmetry and the description of hole states in the tetrahedral [CrO4]− anion. I. Introductory considerations and calculations on oxygen 1s hole states journal, January 1981

Calculation of near-edge X-ray absorption fine structure with the CIS(D) method journal, September 2008

A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: Application to transition metal L-edge X-ray absorption spectroscopy journal, May 2013

Correlation of molecular valence‐ and K ‐shell photoionization resonances with bond lengths journal, August 1989

Self-consistent-field calculations of core excited states journal, March 2009

Theoretical core-level excitation spectra of N 2 and CO by a new polarisation propagator method journal, March 1985

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen journal, January 1989

Non-orthogonal configuration interaction for the calculation of multielectron excited states journal, March 2014

Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions journal, May 1992

Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon journal, January 1993

Time-Dependent Density Functional Theory Study of the X-ray Absorption Spectroscopy of Acetylene, Ethylene, and Benzene on Si(100) journal, January 2007

Corresponding Orbitals and the Nonorthogonality Problem in Molecular Quantum Mechanics journal, September 1967

K -shell photoabsorption coefficients of O 2 , C O 2 , CO, and N 2 O journal, September 1979

Analysis of Electronic Transitions as the Difference of Electron Attachment and Detachment Densities journal, September 1995

Nitrogen K-shell excitation in N 2 , NO and N 2 O by high-resolution electron energy-loss spectroscopy journal, March 1980

Carbon and oxygen K-edge photoionization of the CO molecule journal, September 1990

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

Toward a systematic molecular orbital theory for excited states journal, January 1992

Fine structure above the carbon K-edge in methane and in the fluoromethanes journal, March 1978

Broken orbital symmetry and the description of valence hole states in the tetrahedral [CrO4]2? anion journal, January 1988

Carbon K-shell excitation in small molecules by high-resolution electron impact journal, January 1979

Relativistic four-component static-exchange approximation for core-excitation processes in molecules journal, February 2006

K-shell excitation of HF and F 2 studied by electron energy-loss spectroscopy journal, November 1981

Time-dependent density functional calculations of ligand K-edge X-ray absorption spectra journal, March 2008

Non-orthogonal approaches to the study of magnetic interactions journal, January 2003

Static exchange and quantum defect analysis of x-ray absorption spectra of carbonyl compounds journal, December 1996

Direct SCF direct static-exchange calculations of electronic spectra journal, October 1997

A long-range correction scheme for generalized-gradient-approximation exchange functionals journal, August 2001

Development of density functionals for thermochemical kinetics journal, August 2004

Hole localization and symmetry breaking journal, January 1998

Assessment of basis sets for density functional theory-based calculations of core-electron spectroscopies journal, December 2017

Size consistent formulations of the perturb-then-diagonalize Møller-Plesset perturbation theory correction to non-orthogonal configuration interaction journal, August 2016

Many-body theory of core holes journal, July 1980

Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals journal, January 2009

The algebraic diagrammatic construction scheme for the polarization propagator for the calculation of excited states journal, September 2014

Hartree–Fock solutions as a quasidiabatic basis for nonorthogonal configuration interaction journal, September 2009

X-ray absorption spectra from the resonant-convergent first-order polarization propagator approach journal, October 2006

Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation journal, January 1997

Analysis and comparison of CVS-ADC approaches up to third order for the calculation of core-excited states journal, June 2015

Carbon K-shell excitation of C2H2, C2H4, C2H6 and C6H6 by 2.5 keV electron impact journal, January 1977

Property evaluation and orbital relaxation in coupled cluster methods journal, July 1987

Beyond Time-Dependent Density Functional Theory Using Only Single Excitations: Methods for Computational Studies of Excited States in Complex Systems journal, April 2016

Tautomerism in Cytosine and Uracil: An Experimental and Theoretical Core Level Spectroscopic Study journal, May 2009

Polarization Propagator for X-Ray Spectra journal, October 2006

Equation of motion coupled cluster method for electron attachment journal, March 1995

Single determinant wave functions journal, October 1961

Resonant photofragmentation of methanol at the carbon and oxygen K-edge by high-resolution ion-yield spectroscopy journal, January 1999

A doubles correction to electronic excited states from configuration interaction in the space of single substitutions journal, March 1994

K-shell excitation spectra of CO, N2 and O2 journal, January 1980

A preconditioned Newton algorithm for the nearest correlation matrix journal, June 2009

Direct, atomic orbital, static exchange calculations of photoabsorption spectra of large molecules and clusters journal, May 1994

Global elucidation of broken symmetry solutions to the independent particle model through a Lie algebraic approach journal, November 2018

Erratum: “Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states” [J. Chem. Phys. 149, 044116 (2018)] journal, October 2018

Coupled cluster study of the x-ray absorption spectra of formaldehyde derivatives at the oxygen, carbon, and fluorine K-edges journal, August 2019

Excited states via coupled cluster theory without equation-of-motion methods: Seeking higher roots with application to doubly excited states and double core hole states journal, December 2019

Excited States via Coupled Cluster Theory without Equation-of-Motion Methods: Seeking Higher Roots with Application to Doubly Excited States and Double Core Hole States text, January 2019

Highly Accurate Prediction of Core Spectra of Molecules at Density Functional Theory Cost: Attaining Sub-electronvolt Error from a Restricted Open-Shell Kohn–Sham Approach journal, January 2020

Excited States via Coupled Cluster Theory without Equation-of-Motion Methods: Seeking Higher Roots with Application to Doubly Excited States and Double Core Hole States text, January 2019

Excited state orbital optimization via minimizing the square of the gradient: General approach and application to singly and doubly excited states via density functional theory text, January 2019

Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space
journal, May 2008

Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method (MOM) ^†
journal, December 2008

Energy decomposition analysis of single bonds within Kohn–Sham density functional theory
journal, November 2017

Many-body theory of core-valence excitations
journal, March 1981

Inner shell electron energy loss studies of HCN and C2N2
journal, March 1979

Band Theory, Valence Bond, and Tight‐Binding Calculations
journal, January 1962

A theoretical and experimental study of the near edge X-ray absorption fine structure (NEXAFS) and X-ray photoelectron spectra (XPS) of nucleobases: Thymine and adenine
journal, May 2008

Broken orbital-symmetry and the description of hole states in the tetrahedral [CrO4]− anion. I. Introductory considerations and calculations on oxygen 1s hole states
journal, January 1981

Calculation of near-edge X-ray absorption fine structure with the CIS(D) method
journal, September 2008

A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: Application to transition metal L-edge X-ray absorption spectroscopy
journal, May 2013

Correlation of molecular valence‐ and K ‐shell photoionization resonances with bond lengths
journal, August 1989

Self-consistent-field calculations of core excited states
journal, March 2009

Theoretical core-level excitation spectra of N ₂ and CO by a new polarisation propagator method
journal, March 1985

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
journal, January 1989

Non-orthogonal configuration interaction for the calculation of multielectron excited states
journal, March 2014

Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions
journal, May 1992

Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon
journal, January 1993

Time-Dependent Density Functional Theory Study of the X-ray Absorption Spectroscopy of Acetylene, Ethylene, and Benzene on Si(100)
journal, January 2007

Corresponding Orbitals and the Nonorthogonality Problem in Molecular Quantum Mechanics
journal, September 1967

$K$ -shell photoabsorption coefficients of $O_{2}$ , C $O_{2}$ , CO, and $N_{2}$ O
journal, September 1979

Analysis of Electronic Transitions as the Difference of Electron Attachment and Detachment Densities
journal, September 1995

Nitrogen K-shell excitation in N ₂ , NO and N ₂ O by high-resolution electron energy-loss spectroscopy
journal, March 1980

Carbon and oxygen K-edge photoionization of the CO molecule
journal, September 1990

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

Toward a systematic molecular orbital theory for excited states
journal, January 1992

Fine structure above the carbon K-edge in methane and in the fluoromethanes
journal, March 1978

Broken orbital symmetry and the description of valence hole states in the tetrahedral [CrO4]2? anion
journal, January 1988

Carbon K-shell excitation in small molecules by high-resolution electron impact
journal, January 1979

Relativistic four-component static-exchange approximation for core-excitation processes in molecules
journal, February 2006

K-shell excitation of HF and F ₂ studied by electron energy-loss spectroscopy
journal, November 1981

Time-dependent density functional calculations of ligand K-edge X-ray absorption spectra
journal, March 2008

Non-orthogonal approaches to the study of magnetic interactions
journal, January 2003

Static exchange and quantum defect analysis of x-ray absorption spectra of carbonyl compounds
journal, December 1996

Direct SCF direct static-exchange calculations of electronic spectra
journal, October 1997

A long-range correction scheme for generalized-gradient-approximation exchange functionals
journal, August 2001

Development of density functionals for thermochemical kinetics
journal, August 2004

Hole localization and symmetry breaking
journal, January 1998

Assessment of basis sets for density functional theory-based calculations of core-electron spectroscopies
journal, December 2017

Size consistent formulations of the perturb-then-diagonalize Møller-Plesset perturbation theory correction to non-orthogonal configuration interaction
journal, August 2016

Many-body theory of core holes
journal, July 1980

Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals
journal, January 2009

The algebraic diagrammatic construction scheme for the polarization propagator for the calculation of excited states
journal, September 2014

Hartree–Fock solutions as a quasidiabatic basis for nonorthogonal configuration interaction
journal, September 2009

X-ray absorption spectra from the resonant-convergent first-order polarization propagator approach
journal, October 2006

Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation
journal, January 1997

Analysis and comparison of CVS-ADC approaches up to third order for the calculation of core-excited states
journal, June 2015

Carbon K-shell excitation of C2H2, C2H4, C2H6 and C6H6 by 2.5 keV electron impact
journal, January 1977

Property evaluation and orbital relaxation in coupled cluster methods
journal, July 1987

Beyond Time-Dependent Density Functional Theory Using Only Single Excitations: Methods for Computational Studies of Excited States in Complex Systems
journal, April 2016

Tautomerism in Cytosine and Uracil: An Experimental and Theoretical Core Level Spectroscopic Study
journal, May 2009

Polarization Propagator for X-Ray Spectra
journal, October 2006

Equation of motion coupled cluster method for electron attachment
journal, March 1995

Single determinant wave functions
journal, October 1961

Resonant photofragmentation of methanol at the carbon and oxygen K-edge by high-resolution ion-yield spectroscopy
journal, January 1999

A doubles correction to electronic excited states from configuration interaction in the space of single substitutions
journal, March 1994

K-shell excitation spectra of CO, N2 and O2
journal, January 1980

A preconditioned Newton algorithm for the nearest correlation matrix
journal, June 2009

Direct, atomic orbital, static exchange calculations of photoabsorption spectra of large molecules and clusters
journal, May 1994

Global elucidation of broken symmetry solutions to the independent particle model through a Lie algebraic approach
journal, November 2018

Erratum: “Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states” [J. Chem. Phys. 149, 044116 (2018)]
journal, October 2018

Coupled cluster study of the x-ray absorption spectra of formaldehyde derivatives at the oxygen, carbon, and fluorine K-edges
journal, August 2019

Excited states via coupled cluster theory without equation-of-motion methods: Seeking higher roots with application to doubly excited states and double core hole states
journal, December 2019

Excited States via Coupled Cluster Theory without Equation-of-Motion Methods: Seeking Higher Roots with Application to Doubly Excited States and Double Core Hole States
text, January 2019

Highly Accurate Prediction of Core Spectra of Molecules at Density Functional Theory Cost: Attaining Sub-electronvolt Error from a Restricted Open-Shell Kohn–Sham Approach
journal, January 2020

Excited States via Coupled Cluster Theory without Equation-of-Motion Methods: Seeking Higher Roots with Application to Doubly Excited States and Double Core Hole States
text, January 2019

Excited state orbital optimization via minimizing the square of the gradient: General approach and application to singly and doubly excited states via density functional theory
text, January 2019