A comprehensive spectroscopic study of urocanic acid: OVGF and EOM-CCSD approaches
Sign Up to like & getrecommendations! Published in 2021 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2021.113274
Abstract: Abstract The interest in the photobiology of the trans isomer of urocanic acid (UCA) is due to the important role of this molecule as a major absorber of UV light in the human skin. So,… read more here.
Keywords: urocanic acid; eom ccsd; photoelectron spectra; acid ... See more keywords
Relativistic EOM-CCSD for Core-Excited and Core-Ionized State Energies Based on the Four-Component Dirac-Coulomb(-Gaunt) Hamiltonian.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c01203
Abstract: We report an implementation of the core-valence separation approach to the four-component relativistic Hamiltonian-based equation-of-motion coupled-cluster with singles and doubles theory (CVS-EOM-CCSD) for the calculation of relativistic core-ionization potentials and core-excitation energies. With this implementation,… read more here.
Keywords: eom ccsd; four component; component; dirac coulomb ... See more keywords
An EOM-CCSD-PCM Benchmark for Electronic Excitation Energies of Solvated Molecules.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.6b01053
Abstract: In this work, we benchmark the equation of motion coupled cluster with single and double excitations (EOM-CCSD) method combined with the polarizable continuum model (PCM) for the calculation of electronic excitation energies of solvated molecules.… read more here.
Keywords: eom ccsd; excitation energies; ccsd pcm; pcm ... See more keywords