MaxIT Classic Bedienungsanleitung PDF herunterladen (Seite 17)

If we want a structure optimization, calculation program search for structures which

have lower energy. If program found a structure where small geometry chances don't

give lower energy values then it found a minimum. No one can say if this is a global

minimum. At that point PC-Gamess helps us to check if there are more stable

geometries. We take a minimum geometry and start another runtyp called HESSIAN.

Let's check this runtype on cis-butadiene.

$CONTRL SCFTYP=RHF RUNTYP=HESSIAN

COORD=ZMT MAXIT=100 $END

$SYSTEM TIMLIM=180 MWORDS=80 $END

$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1

NPFUNC=1 $END

$GUESS GUESS=HUCKEL $END

$DATA

2-Buten

C 1 1.32197

H 1 1.07513 2 120.8676

H 1 1.07592 3 116.4375 2 180.0000

C 2 1.47957 1 127.1590 4 0.0000

C 5 1.32194 2 127.1557 1 0.0000

H 6 1.07584 5 122.7014 2 0.0000

H 6 1.07523 5 120.8626 2 180.0000

H 2 1.07816 1 118.0354 5 180.0000

H 5 1.07814 2 114.8040 1 180.0000

$END

Examples-Geometry

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MaxIT Classic Bedienungsanleitung Seite 17