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

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

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):

Perturbation Theory ◽

Density Functional ◽

Structural Parameters ◽

Second Order ◽

Order Perturbation ◽

Functional Theory ◽

Moller Plesset ◽

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 ◽

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 ◽

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

Journal of Chemical Theory and Computation ◽

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 ◽

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 ◽

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

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.7b00570 ◽

2017 ◽

Vol 8 (9) ◽

pp. 2026-2030 ◽

Cited By ~ 32

Author(s):

Liam Wilbraham ◽

Pragya Verma ◽

Donald G. Truhlar ◽

Laura Gagliardi ◽

Ilaria Ciofini

Keyword(s):

Perturbation Theory ◽

Spin State ◽

Density Functional ◽

Computational Cost ◽

Order Perturbation ◽

Functional Theory ◽

Complete Active Space ◽

Pair Density ◽

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 ◽

Exploring the Boundary between Aromatic and Olefinic Character: Bad News for Second-Order Perturbation Theory and Density Functional Schemes

Journal of the American Chemical Society ◽

10.1021/ja9538400 ◽

1996 ◽

Vol 118 (14) ◽

pp. 3519-3520 ◽

Cited By ~ 31

Author(s):

Horst M. Sulzbach ◽

Henry F. Schaefer ◽

Wim Klopper ◽

Hans Peter Lüthi

Keyword(s):

Perturbation Theory ◽

Density Functional ◽

Second Order ◽

Bad News ◽

Order Perturbation ◽

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 ◽

Statistics of Smoothed Cosmic Fields in Perturbation Theory. I. Formulation and Useful Formulae in Second‐Order Perturbation Theory

The Astrophysical Journal ◽

10.1086/345521 ◽

2003 ◽

Vol 584 (1) ◽

pp. 1-33 ◽

Cited By ~ 93

Author(s):

Takahiko Matsubara

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Order Perturbation ◽