Hi everyone,
I’m trying to run a TDDFT (S1) QM/MM optimization using the pychemshell version 23.0.2 with turbomole 7.8 as the QM engine.
The ground state (S0) QM/MM optimization works fine, but the excited state jobs fails immediatly with:
ERROR: DL_FIND failed to run callback function of energy/gradients evaluation
Error message: ‘Result’ object has no attribute ‘_E0’
In the chemshell log I only see dscf executed, but not escf or egrad, However my Turbomole installation includes these binaries.
My QM block looks like:
qm = TURBOMOLE(method=‘dft’,
functional=‘B3-LYP’,
basis=‘def2svp’,
rpa=True,
nstates=8,
target_state=1,
self_gradients=True,
)
and the QMMM setup is additive, electrostatic embedding, covalent coupling.
Does the Py-ChemShell/Turbomole interface support TD-DFT excited-state gradients (via ‘escf’/‘egrad’) in 23.0.2? If yes, what is the correct combination of keywords to trigger ‘escf’ + ‘egrad’ instead of ‘dscf’ during DL-FIND optimization? If not, is RICC2 currently the recommended route for excited-state QM/MM optimizations?
Thanks in advance,
Dilara