Subject: MOPAC coord input for GAMESS

From: "Park, Tae-Yun" <[email-masked]>
Date: Fri, 23 Aug 1996 09:50:59 +0200 (DFT)

Dear all,

Please ignore this message if you are not using GAMESS-US,
since I'd like to ask a silly question on $DATA input
in GAMESS.

How can I input my molecule in MOPAC_style ZMAT into 
GAMESS-US if I use a molecular point group other than
C1??  I always have error message if I use Cs point
group with MOPAC_style ZMAT in $DATA, while it works
if I use C1... And I can't find any document or example
in the manual.  Perhaps it's not possible??

The followings are the example:
----------------------------------------------------------
 $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE ICHARG=1 COORD=ZMTMPC 
  $END
 $SYSTEM TIMLIM=1440 $END
 $BASIS GBASIS=STO NGAUSS=4 $END
 $GUESS GUESS=HUCKEL $END
 $FORCE METHOD=ANALYTIC VIBANL=.TRUE. $END
 $STATPT NSTEP=100 HSSEND=.TRUE. $END
 $SCF DIRSCF=.TRUE. $END
 $DATA
  RHF/AM1 GEOMETRY
  CS  !---> It works if I use C1 and delete the next blank line
   
 C     .000000 0     .000000 0     .000000 0       0    0    0
 C    1.467781 1     .000000 0     .000000 0       1    0    0
 C    1.467781 1  118.496918 1     .000000 0       2    1    0
 C    1.467800 1  120.751534 1  179.968903 1       2    3    1
 C    1.531718 1  110.523201 1     .091708 1       4    2    3
 C    1.531666 1  110.523933 1   59.867195 1       4    2    1
 C    1.531805 1  110.521996 1  -59.745861 1       4    2    1
 H    1.120791 1  111.214409 1 -179.945160 1       1    2    4
 H    1.120883 1  111.208832 1   58.670654 1       1    2    4
 H    1.120803 1  111.210419 1  -58.667805 1       1    2    4
 H    1.120808 1  110.524437 1  179.939392 1       3    2    4
 H    1.120932 1  110.519722 1   60.241226 1       3    2    4
 H    1.120794 1  110.526535 1  -60.232861 1       3    2    4
 H    1.120901 1  110.523247 1  179.939957 1       5    4    2
 H    1.120848 1  110.526878 1   60.238068 1       5    4    2
 H    1.120806 1  110.527397 1  -60.236855 1       5    4    2
 H    1.120901 1  110.527351 1  179.941071 1       6    4    2
 H    1.120873 1  110.527596 1   60.237675 1       6    4    2
 H    1.120879 1  110.527359 1  -60.237949 1       6    4    2
 H    1.120901 1  110.520882 1 -179.943817 1       7    4    2
 H    1.120843 1  110.526039 1   60.239288 1       7    4    2
 H    1.120796 1  110.527000 1  -60.237679 1       7    4    2
 $END
--------------------------------------------------------------

Many thanks to all the responses.

				Sincerely,

				     Park, TAE-YUN    
=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=
State University of Ghent
Laboratorium voor Petrochemische Techniek
Krijgslaan 281, Blok S5  
9000 Gent, Belgium	  
TEL:+(32)-0(9)-264-4527
FAX:+(32)-0(9)-264-4999
e-mail: [email-masked]
=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=