BASIS2 Job does not use gpus

Questions
#1

I successfully perform a 6-31G calculation and use the -save command line option to save the results for re-use. The 6-31G calculation uses my GPUs. Separately, I independently perform the same calculation using a def2-TZVP basis. It also uses the GPUs.

However, when I try a BASIS2 calculation to use the 6-31G results projected as a starting guess for a def2-TZVP calculation, the calculation starts fine but never uses the GPUs.

Why is that? Is there a way to ensure the GPUs are used for a BASIS2 calculation?

Here is the BASIS2 input:

$molecule
0 1
[hundreds of atoms]
$end

$rem
METHOD hf
SYMMETRY false
SYM_IGNORE true
BASIS def2-TZVP
BASIS2 6-31G
SCF_GUESS READ
MEM_STATIC 3000
$end

#2

I’m using Q-Chem 6.0 with BrianQC version 1.2 on RHEL 8

#3

Hi Jim, thank you for your question. Basis set projection (BASIS2) is not yet supported in BrianQC. Please let us know if you have any additional questions.

#4

Thanks for the reply. Is the nonsupport just in BrianQC 1.2 or is it still not supported in 1.3?

#5

Unless I’m mistaken, it’s unsupported for both. I know the developers have been working on it, but I don’t believe the functionality has been completed yet.

#6

Thanks for the response.