LRC-DFT gradients time plan?


The manual states they are not implemented yet, and I was wondering where on the to-do list the gradients
for long-range corrected DFT stand?
Are they already worked upon, or merely planned ‘soon’?


The likeliest answer is that they will be implemented when one of the developers finds he needs them for an application project. I’m afraid they’re not scheduled, to my knowledge.

Alright thanks, that is what I wanted to know.

I just found out that there actually are LRC-DFT gradient available, just not for DF-DFT. It is mention in the DFT manual part. It is just that the python driver does not recognize them if I ask for e.g. opt(‘wb97’) or gradient(‘wb97’).
But something like below seems to work, and compares ok with the numerical gradient.

molecule water {
O       -1.76914200      -0.07618100       0.00000000
H       -2.06574500       0.83749200       0.00000000
H       -0.80903400       0.00131700       0.00000000
O        1.28389900       0.08888200       0.00000000
H        1.58000600      -0.42576000       0.75636100
H        1.58000600      -0.42576000      -0.75636100

set global {
reference rks
basis cc-pVDZ
df_scf_guess false
scf_type direct
dft_functional wb97

Could someone confirm if they are working, or if terms are missing? (and therefore missing from the input parser)

As a side note, it might be nice to print out the obtained gradient by default when doing it by finite differences.