aux_basis for Q-Chem

[felixplasser]

Hello,

I tried to generate the Q-QChem input for the auxiliary basis to def2-TZVP, called def2-TZVP-RIFIT by MolSSI. It works, but the input generated looks like it was for a normal basis rather then an aux_basis. So, I get

$rem
    BASIS GEN
    PURECART 111
$end

$basis
H     0

But the desired behaviour would be

$rem
    AUX_BASIS GEN
    PURECART 111
$end

$aux_basis
H     0

It is not critical. But if it is an easy fix, then it might be worth doing.

Thanks,
Felix

[susilehtola]

I'm pretty sure PURECART only affects the orbital basis, since auxiliary basis sets are always spherical. Fix in branch above.

[felixplasser]

ok, thanks this looks great!

Yes, I would agree that PURECART only applies to the main orbital basis. Makes sense to kick this out as well :)