Firefly and PC GAMESS-related discussion club

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Dmitry Ryndyk
dmitry.ryndyk@mail.ru

Thank you for the idea with NBO, possibly I shall use it.
But in the moment I use MacMolPlt to visualize LMOs produced by Firefly itself (after trivial change "Firefly -> PC GAMESS" in the beginning of the output file).
Actually, I do not need a front-end, because I prefer to write it myself. But to see and check the input structure I again use MacMolPlt.

Besides, MacMolPlt has some advantages in preparing the pictures for publications, because some parameters are better controlled.


On Sat Feb 20 '10 8:40pm, James A Hoobler wrote
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>Hi Dmitry,

>A few comments about ChemCraft.  I use Facio as the front-end GUI and ChemCraft as the back-end GUI for Firefly.  I am able to read input files using ChemCraft.  

>ChemCraft will also read the localized MOs generated by the Natural Bond Orbital (NBO) routine built into Firefly.  You do need a license, which costs about $40, to activate the NBO program.  You will also need to include the keyword Plot in the $NBO...$END input group.  To visualize the NBOs in ChemCraft, select Open and then click on File31 in your Firefly folder.  Files 31 to 40, which contain all the orbitals created by the NBO program (including the canonical set of MOs), appear in the left panel of the ChemCraft screen.  In ChemCraft, click on Tools > Orbitals > Render molecular orbitals and then select the set of orbtials you want to visualize.  This procedure may work for localized MOs obtained from other programs, too.  For me, ChemCraft has been well worth the $105 fee.

>Good luck.

>James