Hi all,

I would like to change the range-separation parameter omega in the omegaB97X functional. When simply writing

$rem

EXCHANGE omegaB97X

OMEGA 100

$end

the omega-parameter is not changed and Qchem uses the standard parameter instead.

In QChem3.2, this problem could easily be solved by defining the omegaB97X functional explicitly, i.e., by writing

$rem

EXCHANGE GEN

LRC_DFT TRUE

OMEGA 100

$end

$xc_functional

C wB97X 1.0

X wB97X 1.0

X HF 0.157706

$end

instead. In Qchem4.0, however, this trick does not seem to work anymore. Qchem4.0 does no longer recognize wB97X as input for C or X ("Unrecognized correlation functional in RemStrProc").

Does anyone know a workaround that works for Qchem4.0?

Thanks a lot in advance!