Techmint Blog: ecce

ecce

Showing posts with label ecce. Show all posts

618. Modifying ECCE to work with slurm

UPDATE: ecce stops monitoring the job after 10-20 seconds. The job continues fine though. Working on fixing the monitoring issue. This messa...

Update: Note that one thing that's not recognised at the moment are the MOs. Somehow I don't think that should be too difficult. Li...

This is a really simple fix to make ECCE return the energy gradient vectors for geometry optimisation jobs in G09: Edit apps/scripts/parsers...

I've made a couple of posts about how to modify ECCE to work better in general, but in particular with Gaussian 09 (G09). See here for ...

I'm slowly looking at improving the support for G09 in ECCE. One of the things that haven't worked in the past is visualising freque...

To minimize the amount of manual editing of my input files I've started to modify the menus in ECCE. One thing that was missing before w...

Nothing fancy here. I'd just like to be able to select the M06 functional, which is available in G09, using the ECCE interface. At some...

Update 2: The coordinates are actually gradients, and so aren't terribly informative to a casual user like myself. See this post for how...

EDIT: This post is getting messier as I'm hammering things out...but I've gotten everything to work in the end, so please persist. ...