How to use Firefly?

Instructions for the impatient

• Copy Firefly excecutable and libraries to C:\FIREFLY\
• Create a text file named INPUT in the current directory that looks something like this (note all input keywords starting with "$" sign are preceeded by a single blank character at the beginning of each line!):

   $contrl scftyp=RHF runtyp=ENERGY mplevl=2 units=ANGS icharg=0 mult=1 $end
   $system timlim=30 memory=500000 $end
   $basis gbasis=N31 ngauss=6 ndfunc=1 nffunc=0 npfunc=1 diffsp=.TRUE. $end
   $guess guess=huckel $end
   $data 
  Water MP2/6-31+G(d,p) single point energy calculation 
  CNv 2 
  
  O  8.0  0.00000000       0.00000000       0.11761300
  H  1.0  0.00000000       0.75734800      -0.47045000  
   $end
  

• C:\FIREFLY\FIREFLY.EXE > water.out
• After the job finishes (in a fraction of a second on modern hardware), you can inspect the output file with a text editor.

More detailed instructions

• Getting started on Windows, DOS, or OS/2
• Getting started on Linux
•  
• Download Firefly sample input files
•  
• Various up-to-date README files on the Firefly specific features (please read them carefully!)
• List of the PC GAMESS specific options up to the (ancient - May 1999!) PC GAMESS version 5.2. These older options are however still fully supported by the up-to-date Firefly.
• Download common GAMESS (US) version 23 September 1999/PC GAMESS/Firefly documentation
•  
• How to use the Firefly and PC GAMESS most efficiently?
   

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• Initial (incomplete) version of collated Firefly's documentation. It is still primary based on GAMESS (US) version 23 September 1999 manuals and does not yet include multiple new options. Last updated: February 27, 2009. Many thanks to Dr. Pedro Silva for his excellent work!