PMID- 28049322
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20170425
LR  - 20170425
IS  - 1089-7690 (Electronic)
IS  - 0021-9606 (Linking)
VI  - 145
IP  - 24
DP  - 2016 Dec 28
TI  - Localized operator partitioning method for electronic excitation energies in the 
      time-dependent density functional formalism.
PG  - 244111
LID - 10.1063/1.4972990 [doi]
AB  - We extend the localized operator partitioning method (LOPM) [J. Nagesh, A. F. 
      Izmaylov, and P. Brumer, J. Chem. Phys. 142, 084114 (2015)] to the time-dependent 
      density functional theory framework to partition molecular electronic energies of 
      excited states in a rigorous manner. A molecular fragment is defined as a 
      collection of atoms using Becke's atomic partitioning. A numerically efficient 
      scheme for evaluating the fragment excitation energy is derived employing a 
      resolution of the identity to preserve standard one- and two-electron integrals 
      in the final expressions. The utility of this partitioning approach is 
      demonstrated by examining several excited states of two bichromophoric compounds: 
      9-((1- naphthyl)- methyl)- anthracene and 4-((2- naphthyl)- methyl)- 
      benzaldehyde. The LOPM is found to provide nontrivial insights into the nature of 
      electronic energy localization that is not accessible using a simple density 
      difference analysis.
FAU - Nagesh, Jayashree
AU  - Nagesh J
AD  - Chemical Physics Theory Group, Department of Chemistry, University of Toronto, 
      Toronto, Ontario M5S 3H6, Canada.
FAU - Frisch, Michael J
AU  - Frisch MJ
AD  - Gaussian, Inc., 340 Quinnipiac Street, Building 40, Wallingford, Connecticut 
      06492, USA.
FAU - Brumer, Paul
AU  - Brumer P
AD  - Chemical Physics Theory Group, Department of Chemistry, University of Toronto, 
      Toronto, Ontario M5S 3H6, Canada.
FAU - Izmaylov, Artur F
AU  - Izmaylov AF
AD  - Chemical Physics Theory Group, Department of Chemistry, University of Toronto, 
      Toronto, Ontario M5S 3H6, Canada.
LA  - eng
PT  - Journal Article
PL  - United States
TA  - J Chem Phys
JT  - The Journal of chemical physics
JID - 0375360
EDAT- 2017/01/05 06:00
MHDA- 2017/01/05 06:01
CRDT- 2017/01/05 06:00
PHST- 2017/01/05 06:00 [entrez]
PHST- 2017/01/05 06:00 [pubmed]
PHST- 2017/01/05 06:01 [medline]
AID - 10.1063/1.4972990 [doi]
PST - ppublish
SO  - J Chem Phys. 2016 Dec 28;145(24):244111. doi: 10.1063/1.4972990.