Where to set VDW_RADII?

1

Hi,

I’ve just started to play around with Psi4 and find it very cool.

Got the below error message (on a bromo containing compound) when trying to calculate RESP charges using b3lyp/6-31g**:

“KeyError: ‘BR is not a supported element; use the “VDW_RADII” option to add its van der Waals radius.’”

Can someone point me to where the VDW_RADII’s are set?

2

Hi,

I am assuming you are using the RESP plugin from GitHub - cdsgroup/resp: A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4?
I dont know how it is used and how to set the options, but you can also add radii to the code in this file
resp/vdw_surface.py at c5019bf8eea10069c47d6e24383af4c53f87be0e · cdsgroup/resp · GitHub

3

Hi Holger,
Thanks a lot for the prompt reply. Much appreciated!!
Yes, I am using that RESP plugin from that GitHub. Haven’t been able to find the source with identical values of the vdw radii’s they use, yet. But, will search some more…
In the meantime, setting the BR VDW_RADII to 1.8 seems reasonable.
All the best
Jonas

4

To follow-up. Those GAMESS vdW radii’s comes from MERZ/KOLLMAN/SINGH: gamess/prplib.src at master · streaver91/gamess · GitHub