lvpp/sigma

NA+1 not supported

Closed this issue · 3 comments

gsimon-ens commented

Hello,
NA+1 present in the library is not supported by jcosmo, it displays the message 'Compound not found'. The problem is the same for a new gout file obtained with GAMESS.

Is it a normal issue?
Please find attached the gout files in .txt format.
NA+1_library.txt
NA+1_new.txt

Best,
Guillaume Simon

rpseng commented

Dear @gsimon-ens,

Indeed we are having some issues with GAMESS output files that come out slightly different. For instance for your new file, apparently the geometry optimization is off, so the output file is different. We are working on it.

gsimon-ens commented

Dear @rpseng ,

Thank you, is it the same output file issue with the NA+1 file coming from the JCOSMO library?

Best,
Guillaume Simon

rpseng commented

Hello,

Gamess output files were reworked and are now much smaller, we also took the opportunity to fix this problem. The latest release and JCOSMO now include NA+ and many other molecules/ions.