TY - JOUR
T1 - Multiconfiguration Pair-Density Functional Theory Is as Accurate as CASPT2 for Electronic Excitation
AU - Hoyer, Chad E.
AU - Ghosh, Soumen
AU - Truhlar, Donald G.
AU - Gagliardi, Laura
PY - 2016/2/4
Y1 - 2016/2/4
N2 - A correct description of electronically excited states is critical to the interpretation of visible-ultraviolet spectra, photochemical reactions, and excited-state charge-transfer processes in chemical systems. We have recently proposed a theory called multiconfiguration pair-density functional theory (MC-PDFT), which is based on a combination of multiconfiguration wave function theory and a new kind of density functional called an on-top density functional. Here, we show that MC-PDFT with a first-generation on-top density functional performs as well as CASPT2 for an organic chemistry database including valence, Rydberg, and charge-transfer excitations. The results are very encouraging for practical applications.
AB - A correct description of electronically excited states is critical to the interpretation of visible-ultraviolet spectra, photochemical reactions, and excited-state charge-transfer processes in chemical systems. We have recently proposed a theory called multiconfiguration pair-density functional theory (MC-PDFT), which is based on a combination of multiconfiguration wave function theory and a new kind of density functional called an on-top density functional. Here, we show that MC-PDFT with a first-generation on-top density functional performs as well as CASPT2 for an organic chemistry database including valence, Rydberg, and charge-transfer excitations. The results are very encouraging for practical applications.
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U2 - 10.1021/acs.jpclett.5b02773
DO - 10.1021/acs.jpclett.5b02773
M3 - Article
C2 - 26794241
AN - SCOPUS:84957565081
VL - 7
SP - 586
EP - 591
JO - Journal of Physical Chemistry Letters
JF - Journal of Physical Chemistry Letters
SN - 1948-7185
IS - 3
ER -