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Re^4: EXAMPLE09:MCQDPT calculations

TianY
reypwg@gmail.com


Thanks a lot. The problem solved with the way you suggested.

Yonghui TIan

On Sat May 31 '14 4:29pm, Alex Granovsky wrote
----------------------------------------------
>Hi,

>this is heavily customized exam09 file ;)

>Add the following to your input file:

>

 $mcscf acurcy=1d-6 sd=.t. iforb=.t. $end

>This should solve problems with symmetry.

>Kind regards,
>Alex Granovsky
>
>
>
>
>On Sat May 31 '14 1:35pm, TianY wrote
>-------------------------------------
>>Hi Alex,

>>Thanks for your reply.
>>Please find the attached for the output file.
>>
>>
>>
>>
>>On Sat May 31 '14 11:15am, Alex Granovsky wrote
>>-----------------------------------------------
>>>Hello,

>>>could you please attach the complete output file?

>>>Kind regards,
>>>Alex Granovsky
>>>
>>>
>>>
>>>On Sat May 31 '14 10:46am, TianY wrote
>>>--------------------------------------
>>>>Dear Firefly Developer,

>>>>I got some difficulty to finish the sample calculations of EXAMPLE09 downloaded together with the Firefly package.
>>>>It is about MCQDPT calculations. The test system has C2V symmetry, but I got the error when the MCQDPT starts:
>>>> JOB ABORTS.  YOU MUST EITHER
>>>>  A) PROVIDE A SYMMETRY ADAPTED MO SET BY GUESS=MOREAD
>>>>  B) ENTER NOSYM=1 TO USE THESE SYMMETRY BROKEN MO-S.

>>>>Do you have any idea about this?

>>>>Thanks

>>>>Yong Tian


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