[molpro-user] Re: re Restarting Frequencies calculation.

[Luke Hartley Thomas]

Dear All,

I realise that I forgot to state that I am using Molpro 2006.1 patch level 15.

Again, any help offered would be greatly appreciated.

Thanks,

Luke Thomas

On Wed, 11 Jul 2007, Luke Hartley Thomas wrote:

> Dear All,
>
> I wonder if perhaps somebody could assist me with the correct input for
> restarting a numereric frequencies calculation at the MCSCF level. Unfortunately
> the last calculation failed before the end due to running out of queue time 10 days
> into the calculation.
>
> My original imput follows:
>
> ***,mcscf frequencies calculation
>
> memory,200,m
> file,2,bcl3-min1-mcscf-big-f.wfu
> gprint,orbital=5,basis
>
>
> geometry={
> B1,
> Cl1, B1, r1
> Cl2, B1, r2, cl1, a1
> Cl3, B1, r3, cl1, a2, cl2, d1
> }
> basis={default,sto-3g}
> {hf
> wf,54,1,0}
> basis={default,cc-pvtz}
> {hf
> wf,54,1,0}
> {multi
> frozen,0,0
> closed,13,3
> occ,25,7}
> frequencies
>
> put,molden,bcl3-min1-mcscf-big-f.mld
> ---
>
> I have looked at the manual, and it states that it should be possible to restart
> this calculation, and says to use the restart keyword. I have tried the input with just
> the z-matrix and this keyword, but the calculation fails:
>
> Output:
>
>
>  SETTING BASIS          =    CC-PVTZ
>
>
>  Computing numerical hessian using default procedure for command MULTI
>
>  *** Long output written to logfile /home/magellan/lht/bcl3-min1-mcscf-big-f-r.log ***
>
>
>  Symmetry elements for unique displacements: X
>
>  Using no symmetry
>
>  Running default procedure: MULTI000
>
>
>  Numerically approximating hessian using central gradient differences
>
>  Task list generated. Total number of displacements:     20
>
>
>  ERROR IN POSINP: CODE MULTI000                         NOT FOUND
>
>  GA ERROR fehler on processor   0
>
> Could somebody please indicate which other lines I require, and which I do not. I think the
> calculation performed about 19 or 20 steps. Presumeably I only need to calculate the remaining one?
>
> Many thanks for any help given,
>
> Luke Thomas
> University College London
> UK
>