This project is read-only.

Different values of CT delta_r on different linux systems


Hi there,

I recently downloaded both the windows and linux versions of Multiwfn as I'd like to calculate the CT delta_r metric for excited states.

I succeeded in doing this both in windows and my linux Ubuntu 64-bit VM, getting the same values in both cases. However, when I tried on our labs cluster (OpenSuse), I got completely different values. I chose the '-1' option to write the individual contributions for each configuration and interestingly, only the final column differs (see attached).

Any ideas what could be going on? I'd really like to get it working on the cluster so I can automatically calculate the CT metric after the TD-DFT calculation has finished.

Many thanks,

file attachments