Sample directory: adf/AIM_HF/
Starting from the ADF2008.01 version in ADF one calculate Bader atomic charges using a grid based method. Another possibility for Bader's analysis, an example is described here, is to use the adf2aim utility such that a third party program Xaim can be used.
ADF utility adf2aim (original name rdt21) developed by Xavi López,
Engelber Sans and Carles Bo
(see
http://www.quimica.urv.es/ADF_UTIL):
rdt21: convert an ADF TAPE21 to WFN format (for Bader analysis)
This program rdt21 is now called adf2aim
and is part of the ADF package, starting from ADF2004.01.
The WFN file is an input file for the third party program Xaim (see http://www.quimica.urv.es/XAIM for details), which is a graphical user interface to programs that can perform the Bader analysis.
Usage of adf2aim:
$ADFBIN/adf <<eor TITLE HF ATOMS 1. H .0000 .0000 .0000 2. F .0000 .0000 0.917 End Basis End End input eor $ADFBIN/adf2aim TAPE21 echo 'Contents of rdt21.res:' cat rdt21.res echo 'Contents of WFN:' cat WFN
