From tp@elptrs7.rug.ac.be Thu Aug 22 20:19:17 1996 Received: from elptrs7.rug.ac.be for tp@elptrs7.rug.ac.be by www.ccl.net (8.7.5/950822.1) id UAA07324; Thu, 22 Aug 1996 20:04:08 -0400 (EDT) Received: by elptrs7.rug.ac.be (AIX 4.1/UCB 5.64/4.03) id AA02104; Fri, 23 Aug 1996 02:05:37 +0200 Date: Fri, 23 Aug 1996 02:05:37 +0200 (DFT) From: "Park, Tae-Yun" To: Computational Chemistry List Subject: MOPAC coord input for GAMESS Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII 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: tp@elptrs7.rug.ac.be =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=