Example: adf2aim: convert an ADF TAPE21 to WFN format (for Bader analysis)¶
One can calculate Bade atomic charges and other Atoms in Molecule properties directly in ADF using a grid based method, see also an example that uses the 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.
The ADF utility adf2aim (original name rdt21, now part of the ADF package) developed by Xavi López, Engelber Sans and Carles Bo converts an ADF TAPE21 to WFN format (for Bader analysis).
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 | grep -v RunTime
In an unrestricted calculation adf2aim will ask if the MOs should be split in two files. In this example the answer is yes (y).
$ADFBIN/adf << eor TITLE HF ATOMS 1. H .0000 .0000 .0000 2. F .0000 .0000 0.917 End UNRESTRICTED CHARGE 0 0 Basis End End input eor $ADFBIN/adf2aim TAPE21 <<eor y eor echo "" echo 'Contents of rdt21.res:' cat rdt21.res| grep -v RunTime echo 'Contents of WFN-alpha:' cat WFN-alpha| grep -v RunTime echo 'Contents of WFN-beta:' cat WFN-beta| grep -v RunTime