Firefly and PC GAMESS-related discussion club


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



Re^6: Conical interestion

Alex Granovsky
gran@classic.chem.msu.su


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.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 ?


[ Previous ] [ Next ] [ Index ]           Mon Apr 27 '15 1:45am
[ Reply ] [ Edit ] [ Delete ]           This message read 280 times