TianY
reypwg@gmail.com
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