[molpro-user] error with PROC

[C. Franklin Goldsmith]

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
>> ---
>>
>> _______________________________________________
>> Molpro-user mailing list
>> Molpro-user at molpro.net
>> http://www.molpro.net/mailman/listinfo/molpro-user