Multiconfiguration Pair-Density Functional Theory Predicts Spin-State Ordering in Iron Complexes with the Same Accuracy as Complete Active Space Second-Order Perturbation Theory at a Significantly Reduced Computational Cost

Perturbation Theory ◽

Spin State ◽

Density Functional ◽

Computational Cost ◽

Order Perturbation ◽

Functional Theory ◽

Complete Active Space ◽

Pair Density ◽

Multiconfiguration Pair-Density Functional Theory and Complete Active Space Second Order Perturbation Theory. Bond Dissociation Energies of FeC, NiC, FeS, NiS, FeSe, and NiSe

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.7b09779 ◽

2017 ◽

Vol 121 (48) ◽

pp. 9392-9400 ◽

Cited By ~ 16

Author(s):

Kamal Sharkas ◽

Laura Gagliardi ◽

Donald G. Truhlar

Keyword(s):

Perturbation Theory ◽

Density Functional ◽

Order Perturbation ◽

Bond Dissociation Energies ◽

Functional Theory ◽

Complete Active Space ◽

Dissociation Energies ◽

Pair Density ◽

Calculation of Heats of Formation for Zn Complexes: Comparison of Density Functional Theory, Second Order Perturbation Theory, Coupled-Cluster and Complete Active Space Methods

10.1021/ct400856g ◽

2013 ◽

Vol 9 (12) ◽

pp. 5277-5285 ◽

Cited By ~ 18

Author(s):

Michael N. Weaver ◽

Kenneth M. Merz ◽

Dongxia Ma ◽

Hyun Jung Kim ◽

Laura Gagliardi

Keyword(s):

Perturbation Theory ◽

Density Functional ◽

Order Perturbation ◽

Coupled Cluster ◽

Functional Theory ◽

Complete Active Space ◽

Active Space ◽

Structural properties of doped polyacetylene chains: a comparative theoretical investigation using Hartree–Fock, Møller–Plesset second-order perturbation theory, and density functional theory approaches

Physical Chemistry Chemical Physics ◽

10.1039/b402635g ◽

2004 ◽

Vol 6 (12) ◽

pp. 3167-3174 ◽

Cited By ~ 23

Author(s):

Benoît Champagne ◽

Milena Spassova

Keyword(s):

Perturbation Theory ◽

Structural Properties ◽

Theoretical Investigation ◽

Density Functional ◽

Order Perturbation ◽

Functional Theory ◽

Hartree Fock ◽

Moller Plesset ◽

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):

Perturbation Theory ◽

Triplet State ◽

Density Functional ◽

Second Order ◽

Order Perturbation ◽

Functional Theory ◽

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

10.1021/ct200188n ◽

2011 ◽

Vol 7 (7) ◽

pp. 2325-2332 ◽

Cited By ~ 104

Author(s):

Anant D. Kulkarni ◽

Donald G. Truhlar

Keyword(s):

Perturbation Theory ◽

Density Functional ◽

Structural Parameters ◽

Second Order ◽

Order Perturbation ◽

Functional Theory ◽

Moller Plesset ◽

Predicting Bond Dissociation Energies of Transition-Metal Compounds by Multiconfiguration Pair-Density Functional Theory and Second-Order Perturbation Theory Based on Correlated Participating Orbitals and Separated Pairs

10.1021/acs.jctc.6b01102 ◽

2017 ◽

Vol 13 (2) ◽

pp. 616-626 ◽

Cited By ~ 32

Author(s):

Junwei Lucas Bao ◽

Samuel O. Odoh ◽

Laura Gagliardi ◽

Donald G. Truhlar

Keyword(s):

Perturbation Theory ◽

Transition Metal ◽

Density Functional ◽

Bond Dissociation Energies ◽

Functional Theory ◽

Metal Compounds ◽

Dissociation Energies ◽

Pair Density ◽

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):

Perturbation Theory ◽

Density Functional ◽

Second Order ◽

Bad News ◽

Order Perturbation ◽

Functional Theory ◽

Benchmarking Cation−π Interactions: Assessment of Density Functional Theory and Möller–Plesset Second-Order Perturbation Theory Calculations with Optimized Basis Sets (mp2mod) for Complexes of Benzene, Phenol, and Catechol with Na+, K+, Rb+, and Cs+

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.0c02090 ◽

2020 ◽

Vol 124 (17) ◽

pp. 3445-3459 ◽

Cited By ~ 2

Author(s):

Alessandro Ferretti ◽

Marco d’Ischia ◽

Giacomo Prampolini

Keyword(s):

Perturbation Theory ◽

Density Functional ◽

Order Perturbation ◽

Basis Sets ◽

Functional Theory ◽

Π Interactions ◽

Moller Plesset ◽

Performance of Møller-Plesset second-order perturbation theory and density functional theory in predicting the interaction between stannylenes and aromatic molecules

Journal of Molecular Modeling ◽

10.1007/s00894-015-2589-1 ◽

2015 ◽

Vol 21 (3) ◽

Cited By ~ 14

Author(s):

Piotr Matczak ◽

Sławomir Wojtulewski

Keyword(s):

Perturbation Theory ◽

Density Functional ◽

Second Order ◽

Order Perturbation ◽

Functional Theory ◽

Aromatic Molecules ◽

Moller Plesset ◽

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

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):

Perturbation Theory ◽

Excited State ◽

Charge Transfer ◽

Ground State ◽

Density Functional ◽

Functional Theory ◽

Multireference Perturbation Theory ◽

Pair Density ◽

State Charge