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Re^3: EXAMPLE09:MCQDPT calculations

Alex Granovsky
gran@classic.chem.msu.su


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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