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Re^5: Conical interestion

Abhineet Agarwal
agarwal.abhi93@gmail.com


Hi,
Thanks for the help. But I think there might be no such conical intersection possible as it is not being shown up.
I had one more question that if we can find the branching vectors using the conical intersection geometry.

Regards,
Abhineet Agarwal.

On Thu Apr 16 '15 2:30am, Alex Granovsky wrote
----------------------------------------------
>Hi,

>the error is caused by C-C-O angle approaching 180 degrees.
>As a sequence internal coordinates become singular. While you can
>restart computations from the new geometry, I'd recommend to
>restart computations from the scratch adding the following keys
>to your input:

>

 $mcscf ntrack=2 $end
 $conic shift0=1.0d-3 $end

>Kind regards,
>Alex Granovsky

>On Mon Apr 13 '15 9:05am, Abhineet Agarwal wrote
>------------------------------------------------
>>Hi,
>>The output file is attached.

>>Regards,
>>Abhineet Agarwal.
>>
>>
>>On Sat Apr 11 '15 1:16pm, Abhineet Agarwal wrote
>>------------------------------------------------
>>>Hi,
>>>The input is attached.

>>>Regards,
>>>Abhineet Agarwal.

>>>On Fri Apr 10 '15 11:55pm, Alex Granovsky wrote
>>>-----------------------------------------------
>>>>Hi,

>>>>could you please provide your input and output files?
>>>>
>>>>
>>>>Kind regards,
>>>>Alex Granovsky
>>>>
>>>>
>>>>
>>>>On Mon Apr 6 '15 8:56am, Abhineet Agarwal wrote
>>>>-----------------------------------------------
>>>>>Hi,
>>>>>I was searching for a conical intersection between the ground and the first excited state using a three state averaged theory. But I was being given a severe error, the singular angular variable error. Could any one tell me why this error shows up ?


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