Density functional theory is a popular tool for ground- and excited-state molecular property investigations. However, two model chemistries are sometimes utilized: one for the ground state and a different one for the excited state depending upon the characteristics. This is problematic since the results from different model chemistries can not be directly combined. To further the discussion on solving this problem, the combination of long-range corrections and global hybrid functionals was explored. Results from benchmark studies on thermodynamic, electronic spectroscopy, vibrational spectroscopy and transition barrier data sets is reported.

Model chemistries for ground and excited states: Long-range corrected hybrid density functional theory

255th National Meeting (2018)

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