ADFprep: construct an ADF COSMO results file¶
The module adfprep is intended to facilitate scripting. More details on adfprep can be found in the ADFprep section in the Scripting manual. For COSMO-RS the most relevant is the ADFCRS template. The template ADFCRS will perform a gas phase geometry optimization, and next a COSMO calculation at the gas phase optimized geometry.
In the next example the result of the ADF calculation is a file called adfwater.coskf, which is an ADF COSMO result file, that can be used as input for a COSMO-RS calculation, see also the Example: COSMO-RS Tutorial 1.
cat << eor > water.xyz 3 H 0.00000000 0.77121000 0.18071000 O 0.00000000 -0.00000000 -0.36142000 H 0.00000000 -0.77121000 0.18071000 eor "$ADFBIN/adfprep" -t ADFCRS -m water.xyz -j adfwater >job chmod +x job ./job