TURBOMOLE Users Forum

TURBOMOLE Modules => Aoforce and Numforce => Topic started by: Gess on April 07, 2015, 03:10:16 AM

Title: B97-D not implemented for this property
Post by: Gess on April 07, 2015, 03:10:16 AM

Dear Users of Turbomole,

I tried to calculate aoforce with B97-D/def2-SVP and RI approximation. Result was:

Quote

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.

Title: Re: B97-D not implemented for this property
Post by: uwe on April 08, 2015, 01:25:28 PM

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