TPSS supported by escf?

Started by marius, August 18, 2010, 05:13:57 PM

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marius

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

Arnim

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

barbatti

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