[molpro-user] saving dump record and using it as initial guess

[Dan Kats]

Dear Elham

You can restart your calculation in the same input, i.e., you don't
need a wfu file for it. Your input can look like:

basis=vdz
geometry={be1;be2,be1,r }
r=1.6 ang
hf
{ccsd
save,5000.2
}
r=1.7 ang
hf
{ccsd
start,5000.2
}

Best wishes
Daniel

2013/10/20  <elkeshavarz5 at sci.ui.ac.ir>:
> Dear users
>
> I have convergence problem in a ccsd calculation and I have tried different
> options suggested in the manual. Now I want to use the wf of a converged
> calculation for another geometry as initial guess. As it is said in the
> manual, I have printed
>
> file,2,Be2.wfu
>
> at the beginning of the input file. It proceeds without any error, but I can
> not find the wfu file!
> Furthermore, if I find it can I use it the same as a dump record as the
> initial guess in another computation? like
>
> ccsd
> start,Be2.wfu
>
> I appreciate any comment.
> Elham Keshavarz
>
>
>
>
>
>
>
>
> ----------------------------------------------------------------
> University of Isfahan (http://www.ui.ac.ir)
>
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-- 
Daniel Kats
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart, Germany