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.
Original language | American English |
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Pages (from-to) | 1113-1121 |
Number of pages | 9 |
Journal | Physical Chemistry Chemical Physics |
DOIs | |
State | Published - 2004 |