Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly

Re^5: MacMolPlt team comments

Solntsev Pasha

I can recommend you consider Gabedit program. You can very easy create simple input file and add additional keywords yourself. Also you can very ease build molecule or import coordinates from almost any chemical format like pdb, cif, xyz .... Also, you can make almost everything with MO. I am not sure about NBO. Also, if you find any bug or have proposition for additional functionality: just write e-mail to author. He reacts very quickly and improvements will be implemented as soon as possible. I prefer to use Gabedit like my main tool for quantum chemistry, but wxmacmolplt has very good feature. It cans edit coordinates of symmetry unique atoms only. I you very often use same keywords and you have some skills with C programming language you can add these keywords to your default settings.

Best, Pavel.

On Sat Feb 20 '10 10:11pm, Dmitry Ryndyk wrote
>Dear James,

>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
>>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.



[ Previous ] [ Next ] [ Index ]           Mon Feb 22 '10 3:14am
[ Reply ] [ Edit ] [ Delete ]           This message read 683 times