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ABSTRACT:
SUBMITTER: Derricotte WD
PROVIDER: S-EPMC4449318 | biostudies-literature | 2015 Jun
REPOSITORIES: biostudies-literature
Derricotte Wallace D WD Evangelista Francesco A FA
Physical chemistry chemical physics : PCCP 20150601 22
Orthogonality constrained density functional theory (OCDFT) [F. A. Evangelista, P. Shushkov and J. C. Tully, J. Phys. Chem. A, 2013, 117, 7378] is a variational time-independent approach for the computation of electronic excited states. In this work we extend OCDFT to compute core-excited states and generalize the original formalism to determine multiple excited states. Benchmark computations on a set of 13 small molecules and 40 excited states show that unshifted OCDFT/B3LYP excitation energies ...[more]