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Re^7: Conical interestion

Abhineet Agarwal
agarwal.abhi93@gmail.com


Hi,
I have got the branching vectors using Gaussian.
Now, I am looking to span in the branching vector space using the vectors given by Gaussian.
Is there any way, I could do it in Firelfy ?

Regards,
Abhineet Agarwal.

On Mon Apr 27 '15 1:45am, Alex Granovsky wrote
----------------------------------------------
>Hi,

>I'm sorry for huge delay with my reply.
>
>
>As to branching vectors please see:

>http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C35e9ea902bHW-9248-103+00.htmhttp://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C35e9ea902bHW-9248-103+00.htmhttp://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C35e9ea902bHW-9248-103+00.htmhttp://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C35e9ea902bHW-9248-103+00.htm
>
>
>Kind regards,
>Alex Granovsky
>
>
>
>On Fri Apr 17 '15 9:23am, Abhineet Agarwal wrote
>------------------------------------------------
>>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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