<![CDATA[Multiwfn forum / Generating trESP charges from Q-Chem calculation]]> //www.umsyar.com/wfnbbs/viewtopic.php?id=531 The most recent posts in Generating trESP charges from Q-Chem calculation. Wed, 21 Jul 2021 21:44:48 +0000 FluxBB <![CDATA[Re: Generating trESP charges from Q-Chem calculation]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=1890#p1890

Multiwfn doesn't support to load any information from .log file of Q-Chem.

 dummy@example.com (sobereva) Wed, 21 Jul 2021 21:44:48 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=1890#p1890 <![CDATA[Generating trESP charges from Q-Chem calculation]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=1889#p1889

I'm trying to generate trESP charges from Q-Chem output.

I obtain the *.fchk files using the GUI 2 keyword in Q-chem (5.3), Multiwfn handles this file very well. Yet it collapses in the step where I need to load the output files (*.log).

Any thoughts on how to go around this issue.

Thanks,
M.sorour

 dummy@example.com (Msorour) Wed, 21 Jul 2021 18:24:51 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=1889#p1889
Baidu
map