TURBOMOLE Users Forum
TURBOMOLE Modules => Aoforce and Numforce => Topic started by: Gess on April 07, 2015, 03:10:16 AM
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Dear Users of Turbomole,
I tried to calculate aoforce with B97-D/def2-SVP and RI approximation. Result was:
CONSTRUCTING first deriv. of <mu|nu>
<mu|h|nu> -> RHS
second deriv. of <mu|nu> -> Hessian
<mu|h|nu> -> Hessian
nucl. rep. -> Hessian
integrals are neglected if expon. factor < 3.240440699935191E-013
...terminated. cpu: 204.73 wall: 275.66
CONSTRUCTING second deriv. of 2e energy -> Hessian
treating Coulomb (and exchange) contribution
integrals will be neglected if total contribution < 3.240440699935191E-009
...terminated. cpu: 17254.18 wall: 17254.18
treating exchange-correlation contribution
MODTRACE: no modules on stack
B97-D not implemented for this property
force ended abnormally
~
Does this mean that not all functionals have analytic 2nd derivatives in Turbomole?
Thanks in advance,
Gess.
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Hello Gess,
this is correct. The B97-D code stems from the group of Stefan Grimme and they implemented the functional up to first derivatives only. You can use NumForce to get the frequencies though.
Regards,
Uwe