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
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?