Shifts in Excitation Energies Induced by Hydrogen Bonding: A Comparison of the Embedding and Supermolecular Time-Dependent Density Functional Theory Calculations with the Equation-of-Motion Coupled-Cluster Results

Progress in Theoretical Chemistry and Physics

Volumn 22, Issue , 2012, Pages 219-248

  Fradelos, Georgios ^a   Lutz, Jesse J ^b   Wesołowski, Tomasz A ^a   Piecuch, Piotr ^b   Włoch, Marta ^c  

^a UNIVERSITY OF GENEVA   (Switzerland)

^b MICHIGAN STATE UNIVERSITY   (United States)

^c MICHIGAN TECHNOLOGICAL UNIVERSITY   (United States)

Author keywords

Excitation Energy; Full Configuration Interaction; Spectral Shift; Unsigned Error; Vertical Excitation Energy

Indexed keywords

EID: 84863642138     PISSN: 15677354     EISSN: 22150129     Source Type: Book Series    
DOI: 10.1007/978-94-007-2076-3_13     Document Type: Chapter

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