analytical hessian for ts search at rasscf level

Posted by Oriol Vendrell Romagosa on April 04, 2005 at 15:08:40:

Hi,
I've been trying to use an analytical hessian to start a transition state search at rasscf (no state average) level, but I wasn't able to make slapaf read it. (If it was ever generated)
The slapaf input reads:
&SLAPAF &END
TS
OLDF
End of input
- What should the secuence of programs be? Now I'm doing:
seward, scf, rasscf, alaska, mckinley, slapaf
In mckinley I'm specifying Perturbation
Geometry
as indicated in the manual. The hessian should be in a RUNOLD file, but I fail to find one. Making cp RUNFILE RUNOLD in the work directory after mckinley finishes does not solve the problem.
Maybe the hessian comes from mclr? But it does not appear in the dependency list of slapaf. Any hint will be very appreciated.

Thanks in advance,
Oriol

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Comments:
: Hi, : I've been trying to use an analytical hessian to start a transition state search at rasscf (no state average) level, but I wasn't able to make slapaf read it. (If it was ever generated) : The slapaf input reads: : &SLAPAF &END : TS : OLDF : End of input : - What should the secuence of programs be? Now I'm doing: : seward, scf, rasscf, alaska, mckinley, slapaf : In mckinley I'm specifying Perturbation : Geometry : as indicated in the manual. The hessian should be in a RUNOLD file, but I fail to find one. Making cp RUNFILE RUNOLD in the work directory after mckinley finishes does not solve the problem. : Maybe the hessian comes from mclr? But it does not appear in the dependency list of slapaf. Any hint will be very appreciated. : Thanks in advance, : Oriol

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