Use of Density Functional Theory Orbitals in the GVVPT2 Variant of Second-Order Multistate Multireference Perturbation Theory

Mark R. Hoffmann; Trygve Helgaker

doi:10.1021/jp507554v

Use of Density Functional Theory Orbitals in the GVVPT2 Variant of Second-Order Multistate Multireference Perturbation Theory

The Journal of Physical Chemistry A ◽

10.1021/jp507554v ◽

2014 ◽

Vol 119 (9) ◽

pp. 1548-1553 ◽

Cited By ~ 8

Author(s):

Mark R. Hoffmann ◽

Trygve Helgaker

Keyword(s):

Density Functional Theory ◽

Perturbation Theory ◽

Density Functional ◽

Second Order ◽

Functional Theory ◽

Multireference Perturbation Theory

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Taming the excited states of butadiene, hexatriene, and octatetraene using state specific multireference perturbation theory with density functional theory orbitals

The Journal of Chemical Physics ◽

10.1063/5.0007198 ◽

2020 ◽

Vol 152 (24) ◽

pp. 244105

Author(s):

Shovan Manna ◽

Rajat K. Chaudhuri ◽

Sudip Chattopadhyay

Keyword(s):

Density Functional Theory ◽

Perturbation Theory ◽

Excited States ◽

Density Functional ◽

Functional Theory ◽

Multireference Perturbation Theory

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Multiconfiguration Pair-Density Functional Theory Outperforms Kohn–Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.5b00456 ◽

2015 ◽

Vol 11 (8) ◽

pp. 3643-3649 ◽

Cited By ~ 30

Author(s):

Soumen Ghosh ◽

Andrew L. Sonnenberger ◽

Chad E. Hoyer ◽

Donald G. Truhlar ◽

Laura Gagliardi

Keyword(s):

Density Functional Theory ◽

Perturbation Theory ◽

Excited State ◽

Charge Transfer ◽

Ground State ◽

Density Functional ◽

Functional Theory ◽

Multireference Perturbation Theory ◽

Pair Density ◽

State Charge

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Assessment of Multicoefficient Correlation Methods, Second-Order Møller−Plesset Perturbation Theory, and Density Functional Theory for H3O+(H2O)n(n= 1−5) and OH-(H2O)n(n= 1−4)

The Journal of Physical Chemistry B ◽

10.1021/jp075823q ◽

2008 ◽

Vol 112 (8) ◽

pp. 2372-2381 ◽

Cited By ~ 22

Author(s):

Erin E. Dahlke ◽

Michelle A. Orthmeyer ◽

Donald G. Truhlar

Keyword(s):

Density Functional Theory ◽

Perturbation Theory ◽

Density Functional ◽

Second Order ◽

Functional Theory ◽

Correlation Methods ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Amine-Catalyzed B−O−C Bond Formation: Mechanistic Insights from Density Functional Theory and Second-Order Møller−Plesset Perturbation Theory

Organometallics ◽

10.1021/om0509239 ◽

2006 ◽

Vol 25 (10) ◽

pp. 2427-2436

Author(s):

Krishna L. Bhat ◽

Jack H. Lai ◽

George D. Markham ◽

Anthony M. DiJulio ◽

Charles W. Bock

Keyword(s):

Density Functional Theory ◽

Perturbation Theory ◽

Density Functional ◽

Bond Formation ◽

Second Order ◽

Functional Theory ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Correction to Multiconfiguration Pair-Density Functional Theory Outperforms Kohn–Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.5b01116 ◽

2015 ◽

Vol 12 (1) ◽

pp. 455-455

Author(s):

Soumen Ghosh ◽

Andrew L. Sonnenberger ◽

Chad E. Hoyer ◽

Donald G. Truhlar ◽

Laura Gagliardi

Keyword(s):

Density Functional Theory ◽

Perturbation Theory ◽

Excited State ◽

Charge Transfer ◽

Ground State ◽

Density Functional ◽

Functional Theory ◽

Multireference Perturbation Theory ◽

Pair Density ◽

State Charge

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Theoretical Insight into the Interactions of TMA-Benzene and TMA-Pyrrole with B3LYP Density-Functional Theory (DFT) and ab Initio Second Order Møller−Plesset Perturbation Theory (MP2) Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp003098c ◽

2001 ◽

Vol 105 (22) ◽

pp. 5431-5437 ◽

Cited By ~ 30

Author(s):

Tong Liu ◽

Jiande Gu ◽

Xiao-Jian Tan ◽

Wei-Liang Zhu ◽

Xiao-Min Luo ◽

...

Keyword(s):

Density Functional Theory ◽

Perturbation Theory ◽

Ab Initio ◽

Density Functional ◽

Second Order ◽

Functional Theory ◽

Moller Plesset ◽

Theoretical Insight ◽

Insight Into ◽

Plesset Perturbation Theory

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Performance of density functional theory and orbital-optimised second-order perturbation theory methods for geometries and singlet–triplet state splittings of aryl-carbenes

Molecular Physics ◽

10.1080/00268976.2020.1764644 ◽

2020 ◽

Vol 118 (21-22) ◽

pp. e1764644

Author(s):

Reza Ghafarian Shirazi ◽

Dimitrios A. Pantazis ◽

Frank Neese

Keyword(s):

Density Functional Theory ◽

Perturbation Theory ◽

Triplet State ◽

Density Functional ◽

Second Order ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Functional Theory ◽

Second Order Perturbation Theory

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Performance of Density Functional Theory and Møller–Plesset Second-Order Perturbation Theory for Structural Parameters in Complexes of Ru

Journal of Chemical Theory and Computation ◽

10.1021/ct200188n ◽

2011 ◽

Vol 7 (7) ◽

pp. 2325-2332 ◽

Cited By ~ 104

Author(s):

Anant D. Kulkarni ◽

Donald G. Truhlar

Keyword(s):

Density Functional Theory ◽

Perturbation Theory ◽

Density Functional ◽

Structural Parameters ◽

Second Order ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Functional Theory ◽

Moller Plesset ◽

Second Order Perturbation Theory

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A performance study of density functional theory with empirical dispersion corrections and spin-component scaled second-order Møller−Plesset perturbation theory on adsorbate–zeolite interactions

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2010.01.020 ◽

2010 ◽

Vol 945 (1-3) ◽

pp. 85-88 ◽

Cited By ~ 11

Author(s):

Pornthip Tongying ◽

Yuthana Tantirungrotechai

Keyword(s):

Density Functional Theory ◽

Perturbation Theory ◽

Density Functional ◽

Second Order ◽

Spin Component ◽

Performance Study ◽

Functional Theory ◽

Moller Plesset ◽

Plesset Perturbation Theory ◽

A Performance

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Conformations of [10]Annulene: More Bad News for Density Functional Theory and Second-Order Perturbation Theory

Journal of the American Chemical Society ◽

10.1021/ja991429x ◽

1999 ◽

Vol 121 (46) ◽

pp. 10788-10793 ◽

Cited By ~ 58

Author(s):

Rollin A. King ◽

T. Daniel Crawford ◽

John F. Stanton ◽

Henry F. Schaefer

Keyword(s):

Density Functional Theory ◽

Perturbation Theory ◽

Density Functional ◽

Second Order ◽

Bad News ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Functional Theory ◽

Second Order Perturbation Theory

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