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UHF method of SCF module not COSMO ready

Open edoapra opened this issue 4 years ago • 2 comments

Describe the bug UHF method of SCF module does not stop when COSMO is on. Instead, it computes energy (with no apparent COSMO contribution) and then crashes in the gradient part with the error message

grad_hnd_cos: rtdb load failed for Bq                 916

Initial bug report in here Describe settings used The bug is independent of the settings used.

** Input and Output files cosmo_no.nw.txt cosmo_no.out.txt

Expected behavior NWChem should either correctly compute the COSMO energy and gradient term (as it does in the DFT module) or quit with an error

edoapra avatar Nov 05 '20 17:11 edoapra

Edoardo, and how about odft and cosmo ?

miroi avatar Sep 07 '21 10:09 miroi

Edoardo, and how about odft and cosmo ?

Complete/detailed bug reports would the task easier for people trying to help you.

edoapra avatar Sep 07 '21 16:09 edoapra