ecce view - loads only fist MO analysis


Just Got Here
despite that NWChem output contains molecular orbital analysis in each progressive geometry optimization step, ecce view loads only the first set. So you don't see optimized values in the table, only values for first step.

Gets Around
I can confirm this.

Note that the NWChem developers don't appear to be maintaining ECCE anymore, so any fix will need to come from the community.

To those interested in fixing it, look at files in apps/scripts/parsers, such as nwchem.orbeng

Gets Around
Luckily, turns out this is an easy one:

edit apps/scripts/parsers/nwchem.desc and change
Frequency = first
on line 119 to
Frequency = last


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