Chargemol calculations based on Gaussian 16. A version problem?

11 August 2022 0 9K Report

Hi everbody,

I am trying to run the first Chargemol calculations and I encountered a problem. For a test system the script stops with the message " c2_008_008_008_500_100.txt

Could not find a suitable reference density. Program will terminate".

I applied the wfx file created with Gaussian 16, following the Chargemol manual option:

density=current Pop=NO output=wfx

I wonder what the source of the error could be. In fact, the manual of Chargemol available relates to the Gaussian results created with Gaussian 09 and it may be that there are some small differences in wfx output format between 09 and 016?

Or may be it is some other problem.

Could anybody help me with this issue?

Best wishes

Juliusz

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