Dependence of Spurious Charge-Transfer Excited States on Orbital Exchange in TDDFT: Large Molecules and Clusters-Reference-Cited by-同舟云学术

Dependence of Spurious Charge-Transfer Excited States on Orbital Exchange in TDDFT: Large Molecules and Clusters

Published:2007-04-20 Issue:3 Volume:3 Page:976-987
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Magyar R. J.¹,Tretiak S.²

Affiliation:

1. NIST Center for Theoretical and Computational Nanosciences (NCTCN), Gaithersburg, Maryland 20899, and Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545

2. Theoretical Division and Center for Nonlinear Studies, Los Alamos National Laboratory, Los Alamos, New Mexico 87545

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct600282k

Reference83 articles.

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2. Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold

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