I’ve been trying to get cubeprop
to calculate an electrostatic potential for me as is done here, using essentially the same input.dat except with set df_basis_scf cc-pvdz-jkfit
substituted for set df_basis_scf cc-pvdz
.
When I run this, though, I get a the following error:
RuntimeError:
Fatal Error: Auxiliary basis is required for ESP computations.
which originates from the csg.cc
source file.
I went to the code to try to figure out what I was doing wrong but it’s unclear to me. Clearly auxiliary_
needs to get bound to the CubicScalarGrid
object created in the cubeprop
call, but I can’t figure out where this would happen if it’s not being done at the time the CubeProperties
object is initialized. grepping
the source files for set_auxiliary_basis
(in csg.h
) gives us fisapt.cc
, which calls this manually in its plot function.
Does anyone know how I can either 1) set this manually in my input.dat file or 2) set some global option that will configure this automatically?