|Posted on Thursday, November 18, 2004 - 4:27 pm: |
I have created a multi-job template that works nicely but the output I recieve in the summary window only corresponds to the first job. Is there a way to alter this?
|Posted on Thursday, November 18, 2004 - 5:00 pm: |
The parsing routines that I have in place generally work by searching for the LAST occurance of each property in an output file. For example, the last dipole moment after a geometry optimization, etc.
This makes sense for most cases, but if you are doing a compound job where you are comparing basis set effects, etc, you would want ALL the energies, not just the final energy.
Unfortunately, there is no trivial way to enable this besides doing a little editing of the parsing script (parse_gaussian.cgi, etc.) While the modifications would be easy, they would ALWAYS be in place. Thus, when you do a geometry optimization, you would get the energy from every step along the way! This is why it is not the default behavior.