[molpro-user] error with PROC

[C. Franklin Goldsmith]

Hi Kirk,

I would like to follow up on my post from last summer. Is there an 
updated patch that addresses this problem? I would like very much to be 
able to use PROC for frequencies.

Thanks again,
Franklin




On 8/15/14 11:50 AM, Peterson, Kirk wrote:
> 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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>>
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