TURBOMOLE Users Forum

TURBOMOLE Modules => Ricc2 => Topic started by: Anu on August 12, 2009, 01:07:51 PM

Title: TD-B2PLYP in TM v6.0?
Post by: Anu on August 12, 2009, 01:07:51 PM

Hi,

I would like to do excited states calculations with the double hybrid functional b2-plyp (TM v6.0). So far, I have made a dscf calculation followed by an escf run. Now, I try to perform the doubles correction with cis(d) method and the ricc2 module, but it keeps crashing.

Now my questions are: Is the sequence dscf-escf-ricc2 correct? Or do I need further calculation steps? And which settings are necessary for cis(d) with ricc2?

Thanks a lot in advance,
Anu

Title: Re: TD-B2PLYP in TM v6.0?
Post by: christof.haettig on September 28, 2009, 11:11:20 AM

TD-B2PLYP is not implemented in Turbomole. Not in TMV6.0, nor will it be available in TMV6.1.
Christof