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Re^4: Conical interestion

Alex Granovsky


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
>The output file is attached.

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

>>Abhineet Agarwal.

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

>>>could you please provide your input and output files?
>>>Kind regards,
>>>Alex Granovsky
>>>On Mon Apr 6 '15 8:56am, Abhineet Agarwal wrote
>>>>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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