621. http://classic.chem.msu.su/gran/gamess/marek/en/docs/PCG-Tutorial-Usage.pdf
... M. Checinski Used Tools Till now I tested some QM programs and visualization tools, and think that choosing the free available PC-Gamess/FireFly for calculation and MacMolPlt for visualization is a very good combination. ... CONTRL $SYSTEM $BASIS $DATA 1st row C1 O 8.0 H 1.0 H 1.0 $END example of a H2O geometry optimization SCFTYP=RHF RUNTYP=OPTIMIZE $END MWORDS=10 $END GBASIS=N21 NGAUSS=3 $END is reserved for a comment 0.0 0.0 0.0 1.0 1.0 0.0 -1.0 1.0 0.0 Output file Output file is often a big file...