(Q34191567)

31 July 2017

title

Extended multi-configuration quasi-degenerate perturbation theory: the new approach to multi-state multi-reference perturbation theory (English)

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31 July 2017

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Alexander A Granovsky

series ordinal

1

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31 July 2017

language of work or name

English

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publication date

1 June 2011

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Journal of Chemical Physics

31 July 2017

published in

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31 July 2017

volume

134

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issue

21

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31 July 2017

page(s)

214113

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Note on an Approximation Treatment for Many-Electron Systems

31 July 2017

cites work

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Introduction of n-electron valence states for multireference perturbation theory

21 January 2018

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n-electron valence state perturbation theory: A spinless formulation and an efficient implementation of the strongly contracted and of the partially contracted variants

21 January 2018

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N-electron valence state perturbation theory: a fast implementation of the strongly contracted variant

21 January 2018

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Molecular Applications of a Size-Consistent State-Specific Multireference Perturbation Theory with Relaxed Model-Space Coefficients

21 January 2018

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Molecular applications of state-specific multireference perturbation theory to HF, H2O, H2S, C2, and N2 molecules.

21 January 2018

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An efficient internally contracted multiconfiguration–reference configuration interaction method

21 January 2018

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Improved version of a local contracted configuration interaction of singles and doubles with partial inclusion of triples and quadruples

21 January 2018

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Intruder state avoidance multireference Møller-Plesset perturbation theory.

21 January 2018

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Application of improved virtual orbital based multireference methods to N2, LiF, and C4H6 systems

21 January 2018

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General atomic and molecular electronic structure system

21 January 2018

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Internally contracted multiconfiguration-reference configuration interaction calculations for excited states

21 January 2018

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An opsin shift in rhodopsin: retinal S0-S1 excitation in protein, in solution, and in the gas phase.

21 January 2018

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Gas-phase spectroscopy of protonated 3-OH kynurenine and argpyrimidine. comparison of experimental results to theoretical modeling

21 January 2018

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Modeling photoabsorption of the asFP595 chromophore.

21 January 2018

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Gas phase absorption studies of photoactive yellow protein chromophore derivatives.

21 January 2018

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Computation of conical intersections by using perturbation techniques

21 January 2018

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Optimizing conical intersections without derivative coupling vectors: application to multistate multireference second-order perturbation theory (MS-CASPT2).

21 January 2018

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Potential Energy Landscape of the Electronic States of the GFP Chromophore in Different Protonation Forms: Electronic Transition Energies and Conical Intersections.

21 January 2018

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The effect of oxidation on the electronic structure of the green fluorescent protein chromophore.

21 January 2018

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Theoretical analysis of the diradical nature of adenosylcobalamin cofactor-tyrosine complex in B12-dependent mutases: inspiring PCET-driven enzymatic catalysis

21 January 2018

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Photoreaction in BLUF receptors: proton-coupled electron transfer in the flavin-Gln-Tyr system.

21 January 2018

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Experimental and theoretical study of the p- and n-doped states of alkylsulfanyl octithiophenes

21 January 2018

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21 January 2018

Identifiers

DOI

10.1063/1.3596699

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31 July 2017

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