[molpro-user] error with PROC

Peterson, Kirk kipeters at wsu.edu
Fri Aug 15 16:50:37 BST 2014

```Franklin,

I just reproduced this problem with the current developer's version using a much simplified case. This certainly used to work (for obtaining frequencies at the extrapolated CBS limit), so I also don't understand the reason for this trap when differentiation of energies is used. If I comment out this piece of code (in util/driver.F), things seem to work just fine.

I think the person that made this change is currently on vacation right now, but anyone else?

best,

-Kirk

On Aug 14, 2014, at 5:48 AM, C. Franklin Goldsmith <franklin_goldsmith at brown.edu> wrote:

> Hi Kirk,
>
> Thank you for the suggestion. Unfortunately, that did not do the trick.
>
> Any other ideas, anyone?
>
> Best,
> Franklin
>
>
>
> On 8/13/14, 11:34 AM, Peterson, Kirk wrote:
>> 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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>>> Molpro-user at molpro.net
>>> http://www.molpro.net/mailman/listinfo/molpro-user
>
>
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