TURBOMOLE Users Forum

TURBOMOLE Modules => Escf and Egrad => Topic started by: marius on August 18, 2010, 05:13:57 PM

Title: TPSS supported by escf?
Post by: marius on August 18, 2010, 05:13:57 PM

Using tm 6.1 with the TPSS functional, escf gives me "Invalid value of nfun (           5 ) in <gga_r0>!".

Is meta-GGA already supported by escf, egrad?

Best,
Marius

Title: Re: TPSS supported by escf?
Post by: Arnim on October 25, 2010, 01:15:06 PM

Hi,

the additional terms for meta-functionals cancel out, when applying TDDFT, as far as I understand it.
So, this would not really be useful.

Cheers,
Arnim

Title: Re: TPSS supported by escf?
Post by: barbatti on December 13, 2010, 04:13:30 PM

Dear Developers,

I"ve been trying to use TDDFT with TSSP, but I'm getting the same error message, which gave origin to this thread:

----------------------------------------------------------------
 Invalid value of nfun (            5 ) in <gga_r0>!

 MODTRACE: no modules on stack

  abnormal termination
 escf ended abnormally
----------------------------------------------------------------

Could you help me with this error?
Can the escf program be used with TPSS functional?

I'm using Turbomole version 5-9-1.

Thanks,

Mario