| 9:14:28 AM PDT - Sun, Mar 26th 2017 |
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Hi...
The Chemcraft's[1] developer team is evaluating the addition of Fukui Reactivity Rarameters from Nwchem output file, but he has some doubts about the example file "prop_h2o.out" I sent to him.
This is the message that Chemcraft's developers sent to me:
> The structure of this file is unclear for me.
> At lines 554 and 1439 the mulliken populations are printed, and
> they are quite different. Do they belong to different geometries or different computation methods?
> Chemcraft usually divides the output file into several sections
> corresponding to different computation jobs; in this file, the
> second "job" does not contain a section with atomic coordinates.
Could someone who understands about this issue contact with Prof. Grigoriy Andrienko at e-mail:
gr_andrienko@chemcraftprog.com
Best regards, A.G
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