Hopefully a relatively simple problem. I am putting in three-body potentails, but find that the rmin cut_off cannot go above 10. For example,
H1 H1 H1 0.0023 90.000000 0 16.8 0 16.8 0 19.4 works fine, but,
H1 H1 H1 0.0023 180.000000 0 16.8 0 16.8 15 19.4 does not.
I may be doing something silly so please let me know if there is an easy way around this. Thank you again for your help with this. I attach the .gin and corresponding .gout files.
not_normal.gout (18.1 KB)
not_normal.gin (379 Bytes)
normal.gin (378 Bytes)
normal.gout (18.0 KB)
I’m not sure how you are seeing that the potential isn’t working when the rmin > 10?
I agree the output of the potential prints **** for the cutoff (as your value is pretty whacky and so the format statement doesn’t cope as I guess I’d never seen anyone use an rmin for a three-body that is so large) but the energy seems to be evaluated. I’ll attach a version of your input, with output, that shows, that the potential with the rmin = 15 Ang is finding 3-body terms and computing their energy.
normal.gin (360 Bytes)
normal.got (140.6 KB)
Perfect you are quite right. Thank you very much for this and the swift reply.