Uncoupled Hartree-Fock perturbation theory for the density matrix: the second-order properties of conjugated molecules

Molecular Physics ◽

10.1080/00268977400102671 ◽

1974 ◽

Vol 28 (6) ◽

pp. 1389-1395 ◽

Author(s):

P. Lazzeretti

Keyword(s):

Perturbation Theory ◽

Density Matrix ◽

Second Order ◽

Conjugated Molecules ◽

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Low-Lying Electromeric States in Chloro-Ligated Iron(IV)-Oxo Porphyrin as a Model for Compound I, Studied with Second-Order Perturbation Theory Based on Density Matrix Renormalization Group

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.9b00166 ◽

2019 ◽

Vol 15 (5) ◽

pp. 3033-3043 ◽

Author(s):

Quan Manh Phung ◽

Kristine Pierloot

Keyword(s):

Perturbation Theory ◽

Renormalization Group ◽

Density Matrix ◽

Second Order ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Density Matrix Renormalization Group ◽

Density Matrix Renormalization ◽

Second Order Perturbation Theory

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Second-Order Perturbation Theory with Spin-Symmetry-Projected Hartree–Fock

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.9b00897 ◽

2019 ◽

Vol 15 (12) ◽

pp. 6688-6702 ◽

Author(s):

Takashi Tsuchimochi ◽

Seiichiro L. Ten-no

Keyword(s):

Perturbation Theory ◽

Spin Symmetry ◽

Second Order ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Hartree Fock ◽

Second Order Perturbation Theory

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Analytical gradients for unrestricted Hartree–Fock and second order Mo/ller–Plesset perturbation theory with single spin annihilation

The Journal of Chemical Physics ◽

10.1063/1.455978 ◽

1989 ◽

Vol 90 (4) ◽

pp. 2363-2369 ◽

Author(s):

Joseph J. W. McDouall ◽

H. Bernhard Schlegel

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Single Spin ◽

Hartree Fock ◽

Analytical Gradients ◽

Plesset Perturbation Theory

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Microsolvation of methylmercury: structures, energies, bonding and NMR constants (199Hg,13C and17O)

Physical Chemistry Chemical Physics ◽

10.1039/c5cp04826e ◽

2016 ◽

Vol 18 (3) ◽

pp. 1537-1550 ◽

Author(s):

Edison Flórez ◽

Alejandro F. Maldonado ◽

Gustavo A. Aucar ◽

Jorge David ◽

Albeiro Restrepo

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Water Molecules ◽

Interaction Energies ◽

Hartree Fock ◽

Mp2 Calculations ◽

Equilibrium Geometries ◽

Second Order Perturbation Theory

Hartree–Fock (HF) and second order perturbation theory (MP2) calculations within the scalar and full relativistic frames were carried out in order to determine the equilibrium geometries and interaction energies between cationic methylmercury (CH3Hg+) and up to three water molecules.

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Application of second-order SCF perturbation theory to the calculation of mixed-frequency hyperpolarizabilities from time-dependent Hartree-Fock theory

Theoretica Chimica Acta ◽

10.1007/bf00548825 ◽

1979 ◽

Vol 53 (2) ◽

pp. 121-128 ◽

Author(s):

David P. Santry ◽

Thomas E. Raidy

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Time Dependent ◽

Mixed Frequency ◽

Hartree Fock ◽

Scf Perturbation Theory

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Analytic evaluation of second derivatives using second-order many-body perturbation theory and unrestricted Hartree—Fock reference functions

Chemical Physics Letters ◽

10.1016/0009-2614(92)86135-5 ◽

1992 ◽

Vol 195 (2-3) ◽

pp. 194-199 ◽

Author(s):

John F. Stanton ◽

Jürgen Gauss ◽

Rodney J. Bartlett

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Many Body ◽

Hartree Fock ◽

Analytic Evaluation ◽

Second Derivatives ◽

Many Body Perturbation Theory ◽

Reference Functions

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Semiempirical, Hartree-Fock, density functional, and second order Moller-Plesset perturbation theory methods do not accurately predict ionization energies and electron affinities of short- through long-chain [n]acenes

Nature Precedings ◽

10.1038/npre.2011.6578 ◽

2011 ◽

Author(s):

Sierra Rayne ◽

Sierra Rayne ◽

Kaya Forest

Keyword(s):

Perturbation Theory ◽

Density Functional ◽

Second Order ◽

Electron Affinities ◽

Ionization Energies ◽

Hartree Fock ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Semiempirical, Hartree-Fock, density functional, and second order Moller-Plesset perturbation theory methods do not accurately predict ionization energies and electron affinities of short- through long-chain [n]acenes

Nature Precedings ◽

10.1038/npre.2011.6578.1 ◽

2011 ◽

Author(s):

Sierra Rayne ◽

Kaya Forest

Keyword(s):

Perturbation Theory ◽

Density Functional ◽

Second Order ◽

Electron Affinities ◽

Ionization Energies ◽

Hartree Fock ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Energy levels, weighted oscillator strengths, transition rates, lifetimes, hyperfine structures and isotope shifts of He-like-Sn deduced from the relativistic multiconfiguration Dirac–Hartree–Fock and second-order many-body perturbation theory calculations

Atomic Data and Nuclear Data Tables ◽

10.1016/j.adt.2019.04.001 ◽

2019 ◽

Vol 129-130 ◽

pp. 101279 ◽

Author(s):

Sirine Ben Nasr ◽

Dhia Elhak Salhi ◽

Pascal Quinet ◽

Haikel Jelassi

Keyword(s):

Perturbation Theory ◽

Energy Levels ◽

Second Order ◽

Oscillator Strengths ◽

Transition Rates ◽

Many Body ◽

Isotope Shifts ◽

Hartree Fock ◽

Many Body Perturbation Theory ◽

Hyperfine Structures

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Second-order Møller-Plesset perturbation theory for molecular Dirac-Hartree-Fock wavefunctions. Theory for up to two open-shell electrons

Chemical Physics Letters ◽

10.1016/0009-2614(94)00488-9 ◽

1994 ◽

Vol 224 (1-2) ◽

pp. 186-194 ◽

Author(s):

Kenneth G. Dyall

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Hartree Fock ◽

Moller Plesset ◽

Plesset Perturbation Theory

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