Density Functional Theory for Charge Transfer: The Nature of the N-Bands of Porphyrins and Chlorophylls Revealed through CAM-B3LYP, CASPT2, and SAC-CI Calculations-Reference-Cited by-同舟云学术

Density Functional Theory for Charge Transfer: The Nature of the N-Bands of Porphyrins and Chlorophylls Revealed through CAM-B3LYP, CASPT2, and SAC-CI Calculations

Published:2006-07-18 Issue:31 Volume:110 Page:15624-15632
ISSN:1520-6106
Container-title:The Journal of Physical Chemistry B
language:en
Short-container-title:J. Phys. Chem. B

Author:

Cai Zheng-Li¹,Crossley Maxwell J.¹,Reimers Jeffrey R.¹,Kobayashi Rika¹,Amos Roger D.¹

Affiliation:

1. School of Chemistry, The University of Sydney, Sydney, New South Wales 2006, Australia, and Supercomputer Facility and Research School of Chemistry, The Australian National University, Canberra, ACT 2600, Australia

Publisher

American Chemical Society (ACS)

Subject

Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp063376t

Reference69 articles.

1. Does density functional theory contribute to the understanding of excited states of unsaturated organic compounds?

2. Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules

3. Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory

4. Excited-state potential energy curves from time-dependent density-functional theory: A cross section of formaldehyde's1A1 manifold

5. 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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