Author Topic: TPSS supported by escf?  (Read 4635 times)

marius

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TPSS supported by escf?
« 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

Arnim

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Re: TPSS supported by escf?
« Reply #1 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

barbatti

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Re: TPSS supported by escf?
« Reply #2 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