Electronic Excited States from the Adiabatic-Connection Formalism with Complete Active Space Wave Functions

Ewa Pastorczak; Katarzyna Pernal

doi:10.1021/acs.jpclett.8b02391

Electronic Excited States from the Adiabatic-Connection Formalism with Complete Active Space Wave Functions

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.8b02391 ◽

2018 ◽

Vol 9 (18) ◽

pp. 5534-5538 ◽

Cited By ~ 6

Author(s):

Ewa Pastorczak ◽

Katarzyna Pernal

Keyword(s):

Excited States ◽

Wave Functions ◽

Complete Active Space ◽

Electronic Excited States ◽

Active Space ◽

Space Wave

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Block correlated coupled cluster method with the complete active-space self-consistent-field reference function: Applications for low-lying electronic excited states

The Journal of Chemical Physics ◽

10.1063/1.3256297 ◽

2009 ◽

Vol 131 (17) ◽

pp. 174101 ◽

Cited By ~ 25

Author(s):

Jun Shen ◽

Shuhua Li

Keyword(s):

Excited States ◽

Cluster Method ◽

Coupled Cluster ◽

Coupled Cluster Method ◽

Complete Active Space ◽

Electronic Excited States ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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A generalization of the state-specific complete-active-space coupled-cluster method for calculating electronic excited states

The Journal of Chemical Physics ◽

10.1063/1.2828548 ◽

2008 ◽

Vol 128 (7) ◽

pp. 074101 ◽

Cited By ~ 44

Author(s):

Dmitry I. Lyakh ◽

Vladimir V. Ivanov ◽

Ludwik Adamowicz

Keyword(s):

Excited States ◽

The State ◽

Cluster Method ◽

Coupled Cluster ◽

Coupled Cluster Method ◽

Complete Active Space ◽

Electronic Excited States ◽

Active Space

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Correlation Energy from the Adiabatic Connection Formalism for Complete Active Space Wave Functions

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.8b00213 ◽

2018 ◽

Vol 14 (7) ◽

pp. 3493-3503 ◽

Cited By ~ 15

Author(s):

Ewa Pastorczak ◽

Katarzyna Pernal

Keyword(s):

Correlation Energy ◽

Wave Functions ◽

Complete Active Space ◽

Active Space ◽

Space Wave

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Electronic Excited States in the State-Specific Multireference Coupled Cluster Theory with a Complete-Active-Space Reference

Challenges and Advances in Computational Chemistry and Physics - Recent Progress in Coupled Cluster Methods ◽

10.1007/978-90-481-2885-3_9 ◽

2010 ◽

pp. 219-249 ◽

Cited By ~ 2

Author(s):

Vladimir V. Ivanov ◽

Dmitry I. Lyakh ◽

Ludwik Adamowicz

Keyword(s):

Excited States ◽

The State ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Complete Active Space ◽

Electronic Excited States ◽

Active Space

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Size-consistent self-consistent configuration interaction from a complete active space: Excited states

The Journal of Chemical Physics ◽

10.1063/1.477489 ◽

1998 ◽

Vol 109 (19) ◽

pp. 8275-8282 ◽

Cited By ~ 10

Author(s):

N. Ben Amor ◽

D. Maynau ◽

J. Sánchez-Marı́n ◽

I. Nebot-Gil ◽

S. Evangelisti

Keyword(s):

Excited States ◽

Configuration Interaction ◽

Complete Active Space ◽

Active Space ◽

Self Consistent

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Excited states in the multireference state-specific coupled-cluster theory with the complete active space reference

The Journal of Chemical Physics ◽

10.1063/1.2190221 ◽

2006 ◽

Vol 124 (18) ◽

pp. 184302 ◽

Cited By ~ 21

Author(s):

Vladimir V. Ivanov ◽

Ludwik Adamowicz ◽

Dmitry I. Lyakh

Keyword(s):

Excited States ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Complete Active Space ◽

Active Space

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Complete active space self-consistent field and multireference configuration interaction studies of the differences between the low-lying excited states of HO2 and HO2–H2O

The Journal of Chemical Physics ◽

10.1063/1.478821 ◽

1999 ◽

Vol 110 (18) ◽

pp. 9017-9019 ◽

Cited By ~ 24

Author(s):

Simone Aloisio ◽

Yumin Li ◽

Joseph S. Francisco

Keyword(s):

Excited States ◽

Configuration Interaction ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Interaction Studies ◽

Self Consistent ◽

Self Consistent Field

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Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Method for Electronic Excited States: A Benchmark Study

Journal of Chemical Theory and Computation ◽

10.1021/ct100478d ◽

2010 ◽

Vol 7 (1) ◽

pp. 153-168 ◽

Cited By ~ 109

Author(s):

Vicenta Sauri ◽

Luis Serrano-Andrés ◽

Abdul Rehaman Moughal Shahi ◽

Laura Gagliardi ◽

Steven Vancoillie ◽

...

Keyword(s):

Perturbation Theory ◽

Excited States ◽

Second Order ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Electronic Excited States ◽

Active Space ◽

Benchmark Study ◽

Second Order Perturbation Theory

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Periodic density functional embedding theory for complete active space self-consistent field and configuration interaction calculations: Ground and excited states

The Journal of Chemical Physics ◽

10.1063/1.1420748 ◽

2002 ◽

Vol 116 (1) ◽

pp. 42 ◽

Cited By ~ 112

Author(s):

Thorsten Klüner ◽

Niranjan Govind ◽

Yan Alexander Wang ◽

Emily A. Carter

Keyword(s):

Excited States ◽

Configuration Interaction ◽

Density Functional ◽

Complete Active Space ◽

Active Space ◽

Embedding Theory ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Configuration Interaction Calculations

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Increasing spin-flips and decreasing cost: Perturbative corrections for external singles to the complete active space spin flip model for low-lying excited states and strong correlation

The Journal of Chemical Physics ◽

10.1063/1.4889918 ◽

2014 ◽

Vol 141 (4) ◽

pp. 044112 ◽

Cited By ~ 18

Author(s):

Nicholas J. Mayhall ◽

Martin Head-Gordon

Keyword(s):

Excited States ◽

Strong Correlation ◽

Complete Active Space ◽

Active Space ◽

Spin Flip ◽

Spin Flips ◽

Perturbative Corrections

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