Issue 6, 2004

Calculations of PAH anions: When are diffuse functions necessary?

Abstract

The effect of including vs. excluding diffuse functions while calculating numerous parameters of PAH anions by various calculation methods is discussed. The omission of diffuse functions appears to have a negligible effect while calculating geometry parameters or total energy; thus, acceptable results may be obtained without them. The conclusions for charge density appear to be the same; however, limited results make an unambiguous claim unachievable. Calculating 1H- and 13C-NMR shifts undoubtedly requires the use of these functions.

Supplementary files

Article information

Article type
Paper
Submitted
21 Nov 2003
Accepted
21 Jan 2004
First published
19 Feb 2004

Phys. Chem. Chem. Phys., 2004,6, 1113-1121

Calculations of PAH anions: When are diffuse functions necessary?

N. Treitel, R. Shenhar, I. Aprahamian, T. Sheradsky and M. Rabinovitz, Phys. Chem. Chem. Phys., 2004, 6, 1113 DOI: 10.1039/B315069K

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