adf2aim: convert an ADF TAPE21 to WFN format (for Bader analysis)

Sample directory: adf/e_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):
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 

 

Copyright      Terms of Use      Privacy Policy
Search:
Home
About
News
Sitemap
Contact
Why ADF?
Brochure
Demos
Trial Version
How to buy
Downloads
FAQ
Newsletters
Documentation
Community