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second order many-body perturbation approximations to the coupled cluster green’s function  (Snijders Scientific)

 
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    Snijders Scientific second order many-body perturbation approximations to the coupled cluster green’s function
    Second Order Many Body Perturbation Approximations To The Coupled Cluster Green’s Function, supplied by Snijders Scientific, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
    https://www.bioz.com/product/second-order+approximation/second+order+many+body+perturbation+approximations+to+the+coupled+cluster+green%E2%80%99s+function/pm39312206-350-18-7
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    Image Search Results


    C–C bonds lengths [Å] in quinoid (Q) and anti-quinoid (AQ) conformers of benzene (BZ) and in cyclobutadiene (CBDE)

    Journal: Journal of Molecular Modeling

    Article Title: Quadripartite bond length rule applied to two prototypical aromatic and antiaromatic molecules

    doi: 10.1007/s00894-023-05498-4

    Figure Lengend Snippet: C–C bonds lengths [Å] in quinoid (Q) and anti-quinoid (AQ) conformers of benzene (BZ) and in cyclobutadiene (CBDE)

    Article Snippet: Therefore, we decided to use the linear response approximate coupled-cluster of second order (CC2) [ , ] with efficient resolution-of-the-identity (RI) approximation [ , ] implemented in Turbomole 7.1 package [ , ].

    Techniques:

    EDDM for the S 1 → S 3 transition of the S 1 -LE structure, calculated with the use of the (a) XMS-CASPT2 and (b) SOS-CC2 methods. The EDDM is plotted in form of isosurfaces with isovalues of ±0.0025 e / a 0 3 . The red and blue isosurfaces delimit regions in which the electron density is, respectively, increased and decreased upon S 1 → S 3 vertical excitation.

    Journal: The Journal of Physical Chemistry. a

    Article Title: Simulation and Analysis of the Transient Absorption Spectrum of 4-( N , N -Dimethylamino)benzonitrile (DMABN) in Acetonitrile

    doi: 10.1021/acs.jpca.1c06166

    Figure Lengend Snippet: EDDM for the S 1 → S 3 transition of the S 1 -LE structure, calculated with the use of the (a) XMS-CASPT2 and (b) SOS-CC2 methods. The EDDM is plotted in form of isosurfaces with isovalues of ±0.0025 e / a 0 3 . The red and blue isosurfaces delimit regions in which the electron density is, respectively, increased and decreased upon S 1 → S 3 vertical excitation.

    Article Snippet: In Turbomole, such a calculation is only implemented for the coupled cluster singles (CCS) and the second-order approximate coupled cluster singles and doubles (CC2) methods.

    Techniques:

    Vertical Transitions of the Excited-State Structures of DMABN, Calculated at the XMS-CASPT2/cc-pVDZ and at the SOS-CC2/cc-pVDZ Levels of Theory: Transition Energies (Δ E ) and Associated Oscillator Strengths ( f ) <xref ref-type= a " width="100%" height="100%">

    Journal: The Journal of Physical Chemistry. a

    Article Title: Simulation and Analysis of the Transient Absorption Spectrum of 4-( N , N -Dimethylamino)benzonitrile (DMABN) in Acetonitrile

    doi: 10.1021/acs.jpca.1c06166

    Figure Lengend Snippet: Vertical Transitions of the Excited-State Structures of DMABN, Calculated at the XMS-CASPT2/cc-pVDZ and at the SOS-CC2/cc-pVDZ Levels of Theory: Transition Energies (Δ E ) and Associated Oscillator Strengths ( f ) a

    Article Snippet: In Turbomole, such a calculation is only implemented for the coupled cluster singles (CCS) and the second-order approximate coupled cluster singles and doubles (CC2) methods.

    Techniques: