Auxiliary basis set not found in cubeprop esp calculations

1

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?

2

Bug confirmed, thank you for bringing it to our attention. When basis set passing got reworked after the exe to library inversion, generation of esp cubes got broken without anyone noticing. When this gets absorbed, your problem will be fixed. If you compiled yourself, you can make these changes to get your input to run.

3

Thanks for getting back to me. I thought that might be the fix, but obviously didn’t know enough about the code to be certain.