From tp@elptrs7.rug.ac.be Fri Aug 23 04:19:22 1996 Received: from elptrs7.rug.ac.be for tp@elptrs7.rug.ac.be by www.ccl.net (8.7.5/950822.1) id DAA08405; Fri, 23 Aug 1996 03:49:38 -0400 (EDT) Received: by elptrs7.rug.ac.be (AIX 4.1/UCB 5.64/4.03) id AA24162; Fri, 23 Aug 1996 09:50:59 +0200 Date: Fri, 23 Aug 1996 09:50:59 +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 =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From polowin@hyper.hyper.com Fri Aug 23 17:29:31 1996 Received: from www.hyper.com for polowin@hyper.hyper.com by www.ccl.net (8.7.5/950822.1) id RAA11169; Fri, 23 Aug 1996 17:12:42 -0400 (EDT) Received: from hyper.hyper.com (hyper.hyper.com [204.50.97.9]) by www.hyper.com (8.6.12/8.6.12) with SMTP id RAA14673; Fri, 23 Aug 1996 17:19:26 -0400 Received: by hyper.hyper.com (920330.SGI/920502.SGI) for @www.hyper.com:chemistry@www.ccl.net id AA27700; Fri, 23 Aug 96 17:19:24 -0400 Date: Fri, 23 Aug 96 17:19:24 -0400 From: polowin@hyper.hyper.com (Joel Polowin) Message-Id: <9608232119.AA27700@hyper.hyper.com> To: patrick kane <94970459@tolka.dcu.ie>, HChem Supp , HChem User , CCL Every Subject: Re: CCL:Geometry Optimisations with Scripts in HyperChem > Date: Fri, 23 Aug 1996 18:05:51 +0100 (BST) > From: patrick kane <94970459@tolka.dcu.ie> > > I am a HyperChem user. When I wish to run molecular mechanics geometry > optimisations (using MM+) with scripts I find that the termination > conditions (the RMS gradient and the max number of cycles) and the screen > refresh period do not change when the script is run. Instead, I need to > carry out a 'manual' geometry optimization on some molecule (not > necesarily one of those molecules referred to in the script) with the > required settings, stop the optimisation after a few seconds and then run > the script. This is very tedious and I would be very grateful if anyone > could provide a solution. > > optim-max-cycles 4000 > optim-convergence 0.01 > optim-algorithm newtonraphson (THIS LINE DOES NOT CAUSE ME A PROBLEM) > screen-refresh-period 200 The maximum number of cycles *can* be set with the script command. However, when you open the Geometry Optimization dialogue box, it automatically resets the number of cycles to the default value, which is 15 times the number of atoms. If you run the optimization with the "do-optimization" script command, the optimization will run to the number of cycles that you specify with "optim-max-cycles". I find that the "optim-convergence" script command behaves as it should, and it correctly sets the value in the dialogue box as well. Several of the script commands for the screen refresh period for dynamics and optimization seem to have gotten mixed up; this is in the bug list. The "screen-refresh-period" script command changes the refresh period for molecular dynamics but not for geometry optimization. Currently, "dynamics-collection-period" changes the collection period for dynamics and the screen refresh period for optimization. Joel ------------ Joel Polowin, Ph.D. Manager, Scientific Support Email to: polowin@hyper.com WWW: http://www.hyper.com/ Hypercube Inc, 419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com Email group: Send "subscribe hyperchem" (or "unsubscribe hyperchem") to hyperchem-request@hyper.com; please do not send such administrative messages to the group itself.