Firefly and PC GAMESS-related discussion club

 
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Andriy Yatsymyrskiy
yatscvu@gmail.com

I was set MOLPLT=.T. PLTORB=.T., and expect to open file and build surfaces etc. mcmolplt read geometry and that's all. I try to "add General .." from the file - (punch) file.
But mcmolplt write "The second line must contain the # of x, y, and z grid points."


Thank you


On Mon Feb 22 '10 7:03pm, Alex Granovsky wrote
----------------------------------------------
>Hi to everybody who would like to use wxMacMolPlt with Firefly.

>You can use the provided small program (the precompiled binaries
>for Windows and Linux as well as complete source code are included).
>In the case it does not work on your Linux system, or if you are
>running Mac OS X, you need to recompile it, e.g. :

>

gcc -m32 patchff -o patchff 

>

The program syntax is: ./patchff file_to_patch patched_file 

>This program will patch Firefly output to be compatible
>with wxMacMolPlt. Alternatively, it can be used to patch
>Firefly executable file. In the latter case, all the subsequent
>outputs of patched Firefly will be compatible with wxMacMolPlt.

>The password to unrar this archive is the same as for the Firefly
>version 7.1.G distribution itself.

>Hope this helps.

>Regards,
>Alex Granovsky
>
>
>On Mon Feb 22 '10 2:02pm, Dmitry Ryndyk wrote
>---------------------------------------------
>>Dear Pavel,

>>thank you. I have Gabedit and use it from time to time. But I did not find it to be very convenient for everthing, possibly I should check in detail.

>>Best,
>>Dmitry

>>On Mon Feb 22 '10 3:14am, Solntsev Pasha wrote
>>----------------------------------------------
>>>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.

>>>>>James

>>>>