Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly

Re^3: MacMolPlt team comments

James A Hoobler

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.


On Thu Feb 18 '10 6:12pm, Dmitry Ryndyk wrote

>On Mon Feb 8 '10 2:26pm, Alex Granovsky wrote
>>Frankly, we had never considered MacMolPlt as the primary
>>visualization tool for Firefly and PC GAMESS, at least on Windows
>>and Linux platforms. You may take a look at:


>>for the list of some alternatives.

>Of course, I checked many of these programs (but not all). Up to now I found that only ChemCraft has similar possibilities to work with output. But, unfortunately, it can not show input files, localized molecular orbitals, print postscript files and do many other thins. Besides, it is not free.

>I want to say, that while Firefly has many advantages as an ab initio code, convenience of working with input and especially output files is also very important.

[ Previous ] [ Next ] [ Index ]           Sat Feb 20 '10 8:40pm
[ Reply ] [ Edit ] [ Delete ]           This message read 713 times