Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 



Re^2: EXAMPLE09:MCQDPT calculations

TianY
reypwg@gmail.com


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

This message contains the 47 kb attachment
[ example09.txt ] Example09, MCQDPT calculation error


[ Previous ] [ Next ] [ Index ]           Sat May 31 '14 1:35pm
[ Reply ] [ Edit ] [ Delete ]           This message read 443 times