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Re^4: Conical interestion

Alex Granovsky
gran@classic.chem.msu.su


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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