The application of CAM-B3LYP to the charge-transfer band problem of the zincbacteriochlorin-bacteriochlorin complex

Rika Kobayashi; Roger D. Amos

doi:10.1016/j.cplett.2005.12.040

The application of CAM-B3LYP to the charge-transfer band problem of the zincbacteriochlorin-bacteriochlorin complex

Rika Kobayashi^*, Roger D. Amos

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

262 Citations (Scopus)

Abstract

The inability of standard density functionals to correctly predict charge-transfer excitation bands is a well-known problem. This shortcoming has been attributed to the incorrect treatment by the functionals of the long-range exchange potential. Accordingly, a number of long-range corrected schemes have been proposed to deal with this situation. We have applied the CAM-B3LYP variant to the zincbacteriochlorin-bacteriochlorin complex, a system which highlights this problem, and have found a significant improvement in the calculation of its excitation bands over other functionals. In particular, the spuriously low charge-transfer states found previously do not appear for CAM-B3LYP.

Original language	English
Pages (from-to)	106-109
Number of pages	4
Journal	Chemical Physics Letters
Volume	420
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2005.12.040
Publication status	Published - 10 Mar 2006

Access to Document

10.1016/j.cplett.2005.12.040

Cite this

@article{95414573fd74457f960d99e99c9a2cf8,

title = "The application of CAM-B3LYP to the charge-transfer band problem of the zincbacteriochlorin-bacteriochlorin complex",

abstract = "The inability of standard density functionals to correctly predict charge-transfer excitation bands is a well-known problem. This shortcoming has been attributed to the incorrect treatment by the functionals of the long-range exchange potential. Accordingly, a number of long-range corrected schemes have been proposed to deal with this situation. We have applied the CAM-B3LYP variant to the zincbacteriochlorin-bacteriochlorin complex, a system which highlights this problem, and have found a significant improvement in the calculation of its excitation bands over other functionals. In particular, the spuriously low charge-transfer states found previously do not appear for CAM-B3LYP.",

author = "Rika Kobayashi and Amos, {Roger D.}",

year = "2006",

month = mar,

day = "10",

doi = "10.1016/j.cplett.2005.12.040",

language = "English",

volume = "420",

pages = "106--109",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

number = "1-3",

}

TY - JOUR

T1 - The application of CAM-B3LYP to the charge-transfer band problem of the zincbacteriochlorin-bacteriochlorin complex

AU - Kobayashi, Rika

AU - Amos, Roger D.

PY - 2006/3/10

Y1 - 2006/3/10

N2 - The inability of standard density functionals to correctly predict charge-transfer excitation bands is a well-known problem. This shortcoming has been attributed to the incorrect treatment by the functionals of the long-range exchange potential. Accordingly, a number of long-range corrected schemes have been proposed to deal with this situation. We have applied the CAM-B3LYP variant to the zincbacteriochlorin-bacteriochlorin complex, a system which highlights this problem, and have found a significant improvement in the calculation of its excitation bands over other functionals. In particular, the spuriously low charge-transfer states found previously do not appear for CAM-B3LYP.

AB - The inability of standard density functionals to correctly predict charge-transfer excitation bands is a well-known problem. This shortcoming has been attributed to the incorrect treatment by the functionals of the long-range exchange potential. Accordingly, a number of long-range corrected schemes have been proposed to deal with this situation. We have applied the CAM-B3LYP variant to the zincbacteriochlorin-bacteriochlorin complex, a system which highlights this problem, and have found a significant improvement in the calculation of its excitation bands over other functionals. In particular, the spuriously low charge-transfer states found previously do not appear for CAM-B3LYP.

UR - http://www.scopus.com/inward/record.url?scp=33344455128&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2005.12.040

DO - 10.1016/j.cplett.2005.12.040

M3 - Article

SN - 0009-2614

VL - 420

SP - 106

EP - 109

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -

The application of CAM-B3LYP to the charge-transfer band problem of the zincbacteriochlorin-bacteriochlorin complex

Abstract

Access to Document

Other files and links

Fingerprint

Cite this