Does anyone know how I might extend a straightforward ISAPT computation on 1,2-cyclopentatediol to an analogous system where an epoxide accepts the hydrogen bond? The latter is giving me fits because you effectively have to cut 2 sigma bonds to construct the epoxide fragment.
Here is my input for the 1,2-diol system that works as expected.
input.dat (2.6 KB)
However, if I try something similar for the closely related 2,3-epoxycyclopentanol structure I get a variety of error messages that seem to be associated with the charge and multiplicity of the fragment(s).
input.dat (2.3 KB)
I assume the problems stem from trying to make the epoxide O atom its own fragment. Playing with the multiplicity didn’t seem to fix it.
Any suggestions would be most welcome. Thanks!