PC GAMESS/Firefly-related discussion club

Learn how to ask questions correctly

Alex Granovsky
gran@classic.chem.msu.su

A. For information on how to perform raman calculations,
just search for "raman" using search applet:

http://classic.chem.msu.su/gran/gamess/pcg_search.html

B. As to Windows PC GAMESS/firefly version:

1. Download trial winrar archiver software.
2. Run winrar.
3. Open the pcg71f.rar archive in winrar.
4. Unpack it to the directory you like.
Properly enter the password (all characters) when prompted.
Hint: you can copy password to clipboard then paste it.
5. The following files will be extracted:
   PCGAMESS.EXE - PC GAMESS/Firefly executable.
   DOCS.ZIP        - archive containing documentation.
   SAMPLES.ZIP - archive with sample input files.
   READMES.ZIP  - readme files.
etc...

To run sample calculation, please follow these steps:
1. unzip the SAMPLES.ZIP file.
2. copy the desired input file into file with name "input". Note this file should not be placed to the root of your drive
(e.g., C:\tmp is allowed but c:\ is not)
3. run PCGAMESS.EXE in the same directory where the "input" resides.
4. You will get the output on your screen. To get it redirected to file use:
pcgamess.exe -o output
or
pcgamess.exe >output 2>&1
5. After calculation, erase all temporary files produced by pcgamess, especially
punch, dictnry, and ircdata (if any).

Note:

The PC GAMESS/Firefly is the Windows console-based application,
thus you need to run it from the command prompt (but *not* in the MS-DOS mode!).
Second, you need to have input file called "input" in the folder you are
going to use to run PC GAMESS/Firefly (the PC GAMESS/Firefly itself
can be installed in any directory, simply add the path to the PC GAMESS/Firefly
to your PATH).

Next, any other files, including punch, dictnry, etc..., from the previous
PC GAMESS/Firefly run should be usually erased before running
PC GAMESS/Firefly again, the exceptions are various restart runs.
Finally, you can find more information on this on the PC GAMESS/Firefly
site at MSU:

http://classicchem.msu.su/gran/gamess/index.html (main page)
http://classicchem.msu.su/gran/gamess/intro.html     (introduction)
http://classic.chem.msu.su/gran/gamess/faq.html        (FAQ)

Hope this helps.

Best regards,
Alex Granovsky




On Sat Sep 19 '09 0:25am, Andrei Ionut Apopei wrote
---------------------------------------------------
>Hello,

>I have 20 years, and this is my first contact with this software. I have a big question: how can I get the input window? When I double click the pcgamess.exe, window dissapear instantly. I downloaded "job" archive -> copy paste all archive content in the PC Gamess folder, editing .cfg like this:

>BatFileName=gamess.bat
>;PathToGamess=d:\Programe instalate\PC Gamess
>;PathToGaussian=d:\Programe instalate\Gaussian03W
>PathToStencils=.\stencils
>DataFile=.dat
>OutFile=.gms
>PunchFile=.pun

>and i press double click on job.exe, nothing.

>Another question. With this program can be calculated Raman frequency of minerals, crystals? like calcite, azurite. For example with gaussian can be calculated for organic molecules and the results is fine (just organic molecule!!!, minerals can not be correlated with Raman spectra obtained in laboratory). With this program, the results can be correlated?
>If yes, I need a tip. Where to start?

>P.S. Sorry for my bad english

>Thanks in advance,
>stud. Andrei Ionut Apopei
>Department of Geology, Ias, Romania