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Alex Granovsky
gran@classic.chem.msu.su

>1) About the first question: I am already calculating the gradients that I need during a CI optimisation run ("runtyp=optimize") at each steps. What I would like is to write them at along the optimisation run (without extra calculation) for example in the output file, or in the PUNCH file.
>I haven't find yet a keyword for this type of output, and I didn't find these gradients in any file (I only found the composite gradient in the output file).
>Does such a keyword exist? Or do I need to restart each point of the optimisation as a "single point" calculation with "runtyp=gradient"?

There is no such keyword but this can be easily implemented provided it really required.

>2) About the second question: I could consider to use penalty function number 1, "B*ln(1.0 + (Δ/A)^2)", with a really large B factor, but I didn't find how to modify the parameters A and B. How can I change them?

You can provide them in the $mcaver group:

 $mcaver A=... B=... $end

Kind regards,
Alex


>Regards,

>Julia
>
>
>On Tue May 28 '13 1:00am, Alex Granovsky wrote
>----------------------------------------------
>>Hi Julia,

>>>1) I assume that firefly needs the gradients of the states involved in the CI search in order to build the penalty function gradient. Is there any possibility to output these gradients?

>>Are you interested in gradients for SA-MCSCF?

>>You can find documented here:

>>http://classic.chem.msu.su/gran/gamess/readme.htmlhttp://classic.chem.msu.su/gran/gamess/readme.htmlhttp://classic.chem.msu.su/gran/gamess/readme.htmlhttp://classic.chem.msu.su/gran/gamess/readme.htmlhttp://classic.chem.msu.su/gran/gamess/readme.htmlhttp://classic.chem.msu.su/gran/gamess/readme.htmlhttp://classic.chem.msu.su/gran/gamess/readme.htmlhttp://classic.chem.msu.su/gran/gamess/readme.htmlhttp://classic.chem.msu.su/gran/gamess/readme.htmlhttp://classic.chem.msu.su/gran/gamess/readme.htmlhttp://classic.chem.msu.su/gran/gamess/readme.htmlhttp://classic.chem.msu.su/gran/gamess/readme.htmlhttp://classic.chem.msu.su/gran/gamess/readme.htmlhttp://classic.chem.msu.su/gran/gamess/readme.htmlhttp://classic.chem.msu.su/gran/gamess/readme.htmlhttp://classic.chem.msu.su/gran/gamess/readme.html

>>In particular:

>>http://classic.chem.msu.su/gran/gamess/ss-gradients.htmlhttp://classic.chem.msu.su/gran/gamess/ss-gradients.htmlhttp://classic.chem.msu.su/gran/gamess/ss-gradients.htmlhttp://classic.chem.msu.su/gran/gamess/ss-gradients.htmlhttp://classic.chem.msu.su/gran/gamess/ss-gradients.htmlhttp://classic.chem.msu.su/gran/gamess/ss-gradients.htmlhttp://classic.chem.msu.su/gran/gamess/ss-gradients.htmlhttp://classic.chem.msu.su/gran/gamess/ss-gradients.htmlhttp://classic.chem.msu.su/gran/gamess/ss-gradients.htmlhttp://classic.chem.msu.su/gran/gamess/ss-gradients.htmlhttp://classic.chem.msu.su/gran/gamess/ss-gradients.htmlhttp://classic.chem.msu.su/gran/gamess/ss-gradients.htmlhttp://classic.chem.msu.su/gran/gamess/ss-gradients.htmlhttp://classic.chem.msu.su/gran/gamess/ss-gradients.htmlhttp://classic.chem.msu.su/gran/gamess/ss-gradients.htmlhttp://classic.chem.msu.su/gran/gamess/ss-gradients.html

>>For SA-MCSCF, you just need to provide istate and jstate and run runtyp=gradient run.

>>>2) My CI optimization is converging to a minimum in the intersection space but the degeneracy is not as small as I would like. Is there any possibility to run an optimization of the energy difference only?

>>You can use Lagrange multiplier based optimization
>>(see http://classic.chem.msu.su/gran/gamess/Locating_Conical_Intersections_and_Interstate_Crossings_with_Firefly.htmlhttp://classic.chem.msu.su/gran/gamess/Locating_Conical_Intersections_and_Interstate_Crossings_with_Firefly.htmlhttp://classic.chem.msu.su/gran/gamess/Locating_Conical_Intersections_and_Interstate_Crossings_with_Firefly.htmlhttp://classic.chem.msu.su/gran/gamess/Locating_Conical_Intersections_and_Interstate_Crossings_with_Firefly.htmlhttp://classic.chem.msu.su/gran/gamess/Locating_Conical_Intersections_and_Interstate_Crossings_with_Firefly.htmlhttp://classic.chem.msu.su/gran/gamess/Locating_Conical_Intersections_and_Interstate_Crossings_with_Firefly.htmlhttp://classic.chem.msu.su/gran/gamess/Locating_Conical_Intersections_and_Interstate_Crossings_with_Firefly.htmlhttp://classic.chem.msu.su/gran/gamess/Locating_Conical_Intersections_and_Interstate_Crossings_with_Firefly.htmlhttp://classic.chem.msu.su/gran/gamess/Locating_Conical_Intersections_and_Interstate_Crossings_with_Firefly.htmlhttp://classic.chem.msu.su/gran/gamess/Locating_Conical_Intersections_and_Interstate_Crossings_with_Firefly.htmlhttp://classic.chem.msu.su/gran/gamess/Locating_Conical_Intersections_and_Interstate_Crossings_with_Firefly.htmlhttp://classic.chem.msu.su/gran/gamess/Locating_Conical_Intersections_and_Interstate_Crossings_with_Firefly.htmlhttp://classic.chem.msu.su/gran/gamess/Locating_Conical_Intersections_and_Interstate_Crossings_with_Firefly.htmlhttp://classic.chem.msu.su/gran/gamess/Locating_Conical_Intersections_and_Interstate_Crossings_with_Firefly.htmlhttp://classic.chem.msu.su/gran/gamess/Locating_Conical_Intersections_and_Interstate_Crossings_with_Firefly.htmlhttp://classic.chem.msu.su/gran/gamess/Locating_Conical_Intersections_and_Interstate_Crossings_with_Firefly.html for details).
>>Alternatively, you can provide non-default value of parameters of
>>a penalty function to make it more sensitive to energy difference.

>>Hope this helps.

>>Kind regards,
>>Alex Granovsky
>>
>>
>>On Mon May 27 '13 10:31pm, Julia Endicott wrote
>>-----------------------------------------------
>>>I have two questions related to conical intersection (CI) optimizations.

>>>1) I assume that firefly needs the gradients of the states involved in the CI search in order to build the penalty function gradient. Is there any possibility to output these gradients?

>>>2) My CI optimization is converging to a minimum in the intersection space but the degeneracy is not as small as I would like. Is there any possibility to run an optimization of the energy difference only?

>>>Thank you in advance,

>>>Julia