Comparison of local, nonlocal, and hybrid density functionals using vibrational absorption and circular dichroism spectroscopy

PJ Stephens; FJ Devlin; CS Ashvar; KL Bak; PR Taylor; MJ FRISCH

Comparison of local, nonlocal, and hybrid density functionals using vibrational absorption and circular dichroism spectroscopy

PJ Stephens^*, FJ Devlin, CS Ashvar, KL Bak, PR Taylor, MJ FRISCH

^*Corresponding author for this work

Research output: Contribution to book/anthology/report/proceeding › Article in proceedings › Research › peer-review

Abstract

Ab initio calculations of vibrational unpolarized absorption and circular dichroism spectra of 6,8-dioxabicyclo[3.2.1] octane are reported. The harmonic force field is calculated via Density Functional Theory using three density functionals: LSDA, BLYP, B3LYP. The basis set is 6-31G* Spectra calculated using the hybrid B3LYP functional give the best agreement with experimental spectra, demonstrating that this functional is superior in accuracy to the BLYP and LSDA functionals.

Original language	English
Title of host publication	CHEMICAL APPLICATIONS OF DENSITY-FUNCTIONAL THEORY
Editors	BB Laird, RB Ross, T Ziegler
Number of pages	9
Publisher	AMER CHEMICAL SOC
Publication date	1996
Pages	105-113
ISBN (Print)	0-8412-3403-5
Publication status	Published - 1996
Event	Conference on Chemical Applications of Density-Functional Theory, at the 209th National Meeting of the American-Chemical-Society - ANAHEIM, Canada Duration: 2 Apr 1995 → 6 Apr 1995

Conference

Conference	Conference on Chemical Applications of Density-Functional Theory, at the 209th National Meeting of the American-Chemical-Society
Country/Territory	Canada
City	ANAHEIM
Period	02/04/1995 → 06/04/1995

Series	A C S Symposium Series
Volume	629
ISSN	0097-6156

Keywords

PROPYLENE-OXIDE

Cite this

@inproceedings{d5a155bbe1754c798063b358470a0829,

title = "Comparison of local, nonlocal, and hybrid density functionals using vibrational absorption and circular dichroism spectroscopy",

abstract = "Ab initio calculations of vibrational unpolarized absorption and circular dichroism spectra of 6,8-dioxabicyclo[3.2.1] octane are reported. The harmonic force field is calculated via Density Functional Theory using three density functionals: LSDA, BLYP, B3LYP. The basis set is 6-31G* Spectra calculated using the hybrid B3LYP functional give the best agreement with experimental spectra, demonstrating that this functional is superior in accuracy to the BLYP and LSDA functionals.",

keywords = "PROPYLENE-OXIDE",

author = "PJ Stephens and FJ Devlin and CS Ashvar and KL Bak and PR Taylor and MJ FRISCH",

year = "1996",

language = "English",

isbn = "0-8412-3403-5",

series = "A C S Symposium Series",

publisher = "AMER CHEMICAL SOC",

pages = "105--113",

editor = "BB Laird and RB Ross and T Ziegler",

booktitle = "CHEMICAL APPLICATIONS OF DENSITY-FUNCTIONAL THEORY",

note = "Conference on Chemical Applications of Density-Functional Theory, at the 209th National Meeting of the American-Chemical-Society ; Conference date: 02-04-1995 Through 06-04-1995",

}

Stephens, PJ, Devlin, FJ, Ashvar, CS, Bak, KL, Taylor, PR & FRISCH, MJ 1996, Comparison of local, nonlocal, and hybrid density functionals using vibrational absorption and circular dichroism spectroscopy. in BB Laird, RB Ross & T Ziegler (eds), CHEMICAL APPLICATIONS OF DENSITY-FUNCTIONAL THEORY. AMER CHEMICAL SOC, A C S Symposium Series, vol. 629, pp. 105-113, Conference on Chemical Applications of Density-Functional Theory, at the 209th National Meeting of the American-Chemical-Society, ANAHEIM, Canada, 02/04/1995.

Comparison of local, nonlocal, and hybrid density functionals using vibrational absorption and circular dichroism spectroscopy. / Stephens, PJ; Devlin, FJ; Ashvar, CS et al.
CHEMICAL APPLICATIONS OF DENSITY-FUNCTIONAL THEORY. ed. / BB Laird; RB Ross; T Ziegler. AMER CHEMICAL SOC, 1996. p. 105-113 (A C S Symposium Series, Vol. 629).

Research output: Contribution to book/anthology/report/proceeding › Article in proceedings › Research › peer-review

TY - GEN

T1 - Comparison of local, nonlocal, and hybrid density functionals using vibrational absorption and circular dichroism spectroscopy

AU - Stephens, PJ

AU - Devlin, FJ

AU - Ashvar, CS

AU - Bak, KL

AU - Taylor, PR

AU - FRISCH, MJ

PY - 1996

Y1 - 1996

N2 - Ab initio calculations of vibrational unpolarized absorption and circular dichroism spectra of 6,8-dioxabicyclo[3.2.1] octane are reported. The harmonic force field is calculated via Density Functional Theory using three density functionals: LSDA, BLYP, B3LYP. The basis set is 6-31G* Spectra calculated using the hybrid B3LYP functional give the best agreement with experimental spectra, demonstrating that this functional is superior in accuracy to the BLYP and LSDA functionals.

AB - Ab initio calculations of vibrational unpolarized absorption and circular dichroism spectra of 6,8-dioxabicyclo[3.2.1] octane are reported. The harmonic force field is calculated via Density Functional Theory using three density functionals: LSDA, BLYP, B3LYP. The basis set is 6-31G* Spectra calculated using the hybrid B3LYP functional give the best agreement with experimental spectra, demonstrating that this functional is superior in accuracy to the BLYP and LSDA functionals.

KW - PROPYLENE-OXIDE

M3 - Article in proceedings

SN - 0-8412-3403-5

T3 - A C S Symposium Series

SP - 105

EP - 113

BT - CHEMICAL APPLICATIONS OF DENSITY-FUNCTIONAL THEORY

A2 - Laird, BB

A2 - Ross, RB

A2 - Ziegler, T

PB - AMER CHEMICAL SOC

T2 - Conference on Chemical Applications of Density-Functional Theory, at the 209th National Meeting of the American-Chemical-Society

Y2 - 2 April 1995 through 6 April 1995

ER -

Comparison of local, nonlocal, and hybrid density functionals using vibrational absorption and circular dichroism spectroscopy

Abstract

Conference

Keywords

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Cite this