Correlation plots of calibrated MREOM valence excitation energies versus NIST experimental values for the Fe, Mn, and Cr atoms.
Correlation plots of MREOM excitation energies (singlet and triplet states) versus CC3 benchmark values for the truncated Thiel set of organic molecules. 62 Only excitation energies are included for which %T1 in CC3 calculations and %active from MREOM are higher than 85% (see text).
Geometry of the 1,3-butadiene molecule for the study of the rotational barrier. The C − C − C − C dihedral angle – in text labeled as Dscan – was varied between 1° and 179°.
Cis-trans isomerization curve of butadiene calculated by MREOM
Notation for indices used in this article.
Calibrated excitation energies of Fe atom (eV). Calculated using Def2-TZVPPD basis set. 70
Calibrated excitation energies of Mn atom (eV). Calculated using Def2-TZVPPD basis set. 70
Calibrated excitation energies of Cr atom (eV). Calculated using Def2-TZVPPD basis set. 70
Excitation spectra for organic molecules: Computational details.
Excitation spectra of organic molecules, singlet states. Calculated in TZV+P basis set. 72
Differences of excitation energies of organic radicals with respect to CC3 and MREOM.
Differences of energies of butadiene (mE h) with respect to MREOM along the scan of PES. Calculated in TZV+P basis set. 72
Size consistency test of MREOM approaches : O2 dimer. Calculated in aug-cc-pVTZ basis set.
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