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Re^3: About the conical intersection optimization

Alex Granovsky
gran@classic.chem.msu.su


Dear Panwang,

you are undoubtedly right. The work on new documentation is now
in progress, many thanks to Thom, Luca, Pedro and some other volunteers.

Meanwhile, the only excuse is the existence of this forum which
provides the communication channel to Firefly users and developers
and is fully searchable. Normally, there are no unanswered questions
on this forum, and each question is answered as thoroughly as
possible.

Kind regards,
Alex Granovsky


On Mon Apr 23 '12 3:00pm, Panwang Zhou wrote
--------------------------------------------
>Dear Thom,

>Thanks.

>B.T.W. For the firefly, I think an updated, complete and detailed documentation is necessary.

>On Fri Apr 20 '12 6:26pm, Thomas wrote
>--------------------------------------
>>Dear Panwang,

>>Firefly is indeed capable of locating conical intersections. See the following link for some input file examples:

>>http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C34df668afbHW-6966-842+00.htmhttp://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C34df668afbHW-6966-842+00.htmhttp://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C34df668afbHW-6966-842+00.htmhttp://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C34df668afbHW-6966-842+00.htm

>>Documentation on this functionality is not (yet) available, but feel free to leave a message if you have any questions.
>>
>>
>>Kind regards,
>>Thom
>>
>>
>>
>>
>>On Fri Apr 20 '12 4:11pm, Panwang Zhou wrote
>>--------------------------------------------
>>>Dear all:
>>>
>>>Can the Firefly be used to locate conical intersection point on the intersection seam of two potential energy surfaces? Thanks.

>>>Best Regards,
>>>
>>>
>>>==============================================
>>>Panwang Zhou  
>>>State Key Laboratory of Molecular Reaction Dynamics
>>>Dalian Institute of Chemical Physics
>>>Chinese Academy of Sciences.
>>>Tel: 0411-84379195 Fax: 0411-84675584
>>>===============================================
>>>


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