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Re: Cn 3 symmetry axis in PC/WIN GAMESS

Alex Granovsky
gran@classic.chem.msu.su

Hi,

look at exam22 for the sample input file.
Its slightly edited version is as follows:

! EXAM22.
!
!   3-A-2 H3CN   UMP2/6-31G*//UHF/6-31G*
!
 $CONTRL SCFTYP=UHF MULT=3 RUNTYP=ENERGY MPLEVL=2 COORD=ZMT $END
 $SYSTEM TIMLIM=30 MEMORY=300000 $END
 $BASIS  GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=0 $END
 $GUESS  GUESS=HUCKEL $END
 $DATA
Methylnitrene...UHF/6-31G* structure
Cn 3

N
C  1  rCN
H  2  rCH  1  aHCN
H  2  rCH  1  aHCN  3  120.0
H  2  rCH  1  aHCN  3 -120.0

rCN=1.4329216
rCH=1.0876477
aHCN=110.21928
 $END



regards,
Alex




On Sun Nov 15 '09 1:55pm, zulu wrote
------------------------------------
>I'm writing input file for molecule and a bit confused about 3-fold symmetry axis.I'm using z matrix to input unique atoms and Cn 3 to specify that there is symmetry.As i understand the software will generate additional atoms using specified symmetry axis.I can't understand how software decides where the symemtry axis is going in molecule.Through which atom.Thanks.
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