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adf2aim: convert an ADF TAPE21 to WFN format (for Bader analysis)Sample directory: adf/AIM_HF/
ADF utility adf2aim (original name rdt21) developed by Xavi López,
Engelber Sans and Carles Bo
(see
http://www.quimica.urv.es/ADF_UTIL): 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 | |