Fuster Franck

GAMESS input

Set AIMPAC=.TRUE. in the $ CONTRL line command.

Example

$ CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE MPLEVL=0 ICHARG=0 MULT=1 COORD=ZMT
AIMPAC=.TRUE. $ END
$ SYSTEM TIMLIM=100 MEMORY=800000 $ END
$ BASIS GBASIS=n31 NGAUSS=6 NDFUNC=1 NPFUNC=1 $ END
$ GUESS GUESS=HUCKEL $ END
$ DATA
CH3OH
Cs

H
O 1 oh
C 2 co 1 coh
H 3 ch1 2 hco1 1 180.0
H 3 ch2 2 hco2 1 t
H 3 ch2 2 hco2 1 -t

oh=0.979
co=1.3
coh=110.0
ch1=1.0
hco1=109.0
ch2=1.0
hco2=109.0
t=60.0

$ END


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