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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) <t>SOS-CC2</t> 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.
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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: