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PBE0 functional in Q-Chem

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Member
Registered: Feb 2009
Posts: 5
How do I specify the PBE0 functional (Adamo and Barone, J. Chem. Phys. 110, 6158) in a Q-Chem calculation?

- Evgeny
Member
Registered: Jan 2008
Posts: 13
Dear Evgeny
Under the assumption that it is close enough to PBE to only have different
proportions of each term (such as 25% HF-exchange) maybe all parts (listed in chapter 4)
can be specified using the syntax described in 3.21 of the qchem 3.1 manual.
Or if you are patient, it seems it will be predefined in qchem 3.2
Regards
Ingvar
Member
Registered: Jan 2008
Posts: 13
Dear Evgeny and other qc-users
After checking the coeffs. I think I may be wrong.
At first I thought that just the coeffs. below would be enough
$xc_functional
X PBE 0.75
C PW91 1.0
K 0.25
$end

but I think Adamo et al said mPW91 not PW91 which I can't find in QCHEM?
Maybe someone else can shed light on this...

Regards
Ingvar
Member
Registered: Sep 2007
Posts: 58
from samples in Q-Chem

PBE0 is defined by this way

$xc_functional
c pbe 1.00
x pbe 0.75
x hf 0.25
$end
Member
Registered: Feb 2009
Posts: 5
Thanks everyone,

I came up with the same input as Wesley's, and that seems to work.

- Evgeny

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