[molpro-user] error with PROC

[Peterson, Kirk]

Hi,

I know you specify the variable option in frequencies, but I would try throwing in the "numerical" option as well. This has worked for me in the past for a similar calculation scheme.

best,

-Kirk


On Aug 12, 2014, at 6:09 PM, C. Franklin Goldsmith <franklin_goldsmith at brown.edu> wrote:

> Hello. I would like to do an optimization and frequency calculation with a user-defined procedure. The optimization proceeds fine, but it crashes at the frequency calculation:
> 
> ? Error
> ? Basis must not be redefined in a hessian procedure
> ? The problem occurs in run_jobstep
> 
> I searched the mailing list but couldn't find anything related. I have pasted the input file below. Any suggestions would be greatly appreciated.
> 
> Kind regards,
> Franklin
> 
> PROC mix
> basis=cc-pvdz
> rhf
> rmp2
> e1 = energy
> {uccsd(t);maxit,60}
> e2 = energy
> basis=cc-pvtz
> rhf
> rmp2
> e3 = energy
> e4 = e2+e3-e1
> ENDPROC
> 
> memory,200,m
> gthresh,energy=1.0d-10, orbital=1.0d-10, oneint=1.0d-16, twoint=1.0d-16, optgrad=1.0d-6, compress=1.0d-13
> geometry={angs
> 
>  c
>  c   1 cc2
>  o    2 oc3         1 occ3
>  o    3 oo4         2 ooc4          1 180.000
>  h    1 hc5         2 hcc5          3 0.000
>  h    1 hc6         2 hcc6          3 180.000
>  h    2 hc7         3 hco7          4 0.000
> }
> 
> CC2=                 1.34638838 ANGSTROM
> OC3=                 1.39764432 ANGSTROM
> OCC3=              119.17900667 DEGREE
> OO4=                 1.33014597 ANGSTROM
> OOC4=              111.36948396 DEGREE
> HC5=                 1.09791315 ANGSTROM
> HCC5=              121.07056738 DEGREE
> HC6=                 1.09650077 ANGSTROM
> HCC6=              119.54667482 DEGREE
> HC7=                 1.09776271 ANGSTROM
> HCO7=              113.40913932 DEGREE
> 
> wf,31,2,1
> 
> basis=cc-pvdz
> rhf
> {optg,proc=mix,variable=e4}
> {frequencies,proc=mix,variable=e4}
> put,molden,NAME_1.plt
> ---
> 
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