ResearchData.tgz (3.3 MB)

Research Data for "Toward an Understanding of Electronic Excitation Energies Beyond the Molecular Orbital Picture"

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posted on 09.01.2020, 09:41 by Patrick Kimber, Felix Plasser
Content
uracil/ADC2 - Q-Chem input/output files for ADC(2) computations on uracil
uracil/PBE0 - Q-Chem input/output files for TDDFT/PBE0 computations on uracil
uracil/CASSCF - OpenMolcas input/output files for CASSCF(10/7) computations on uracil

acenes - Q-Chem input/output files for ADC(2) computations on naphthalene, anthracene, tetracene and pentacene

octatetraene - Q-Chem input/output files for CIS computations on octatetraene

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