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Re^5: , Intermolecular effects on electron density

Thomas Patko
tpatko@gmail.com

You may want to consider something like this:

If you are having geometry optimization problems and are using DFT using GAMESS-US, the new DLC GDIIS geometry optimization engine in Firefly is quite fast and scales quite well (you will need version 7.1.D or newer for best results).  It should not be difficult to convert your GAMESS-US input file to the well optimized Firefly input file for such a Firefly geometry optimization run.  If you send over your GAMESS-US input options I can make some recommendations.

The cost to enable the NBO option in Firefly is $30 only (very affordable) and you do not need to compile anything (just enter the license number and code in your input file).

Just my 2 cents.

Cheers,

Thomas

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