Is extraction of dipole moments from real-time TDDFT a Python command?


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10:26:21 AM PDT - Sun, May 17th 2015
Quote:Xiongyan21 May 17th 5:13 am
If commands ... are typed in the bash, the following error message appears although the directory of contrib/parsers is entered:
nw_rtparse.py: command not found

If you are already in $NWCHEM_TOP/contrib/parsers, the command becomes:

 ./nw_rtparse.py -xdipole -px -tkick_x h2o_abs.nwo > x.dat

Executable files in your current working directory need to be specified with a leading ./,
otherwise the system will only search in the PATH directories.

-drh