From chemistry-request@server.ccl.net Fri Jul 16 10:02:58 1999 Received: from lauca.usach.cl (fgonzale@lauca.usach.cl [158.170.64.28]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA19245 for ; Fri, 16 Jul 1999 10:02:56 -0400 Received: from localhost by lauca.usach.cl (8.9.3/8.9.2) with ESMTP id JAA21727 for ; Fri, 16 Jul 1999 09:57:11 -0400 (CST) Date: Fri, 16 Jul 1999 09:57:11 -0400 (CST) From: Fdo Danilo Gonzalez Nilo To: "CHEMISTRY@www.ccl.net" Subject: Compile OMNISOL in linux In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi all! Did anyone compile omnisol1.0.1 in linux 6.0(RedHat) successfully?, and how to modify omnisol.compile? Thanks a lot! Danilo/// ************************************************************************* Danilo Gonzalez N. University of Santiago de Chile Faculty of Chemistry and Biology, Computational Chemistry Lab. Casilla 40, Correo 33, Santiago, Chile Fono: (562) 681 1542 Anexo:799 E-mail : fgonzale@lauca.usach.cl Fax : (562) 681 2108 URL : http://quimbio.usach.cl/~danilo/ Fax-Wave: 530-327-8534 ************************************************************************** From chemistry-request@server.ccl.net Fri Jul 16 13:22:56 1999 Received: from rmx07.globecomm.net (rmx07.iname.net [165.251.8.75]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA21977 for ; Fri, 16 Jul 1999 13:22:56 -0400 From: taeyun@mail.com Received: from weba2.iname.net by rmx07.globecomm.net (8.9.1/8.8.0) with ESMTP id NAA01018 ; Fri, 16 Jul 1999 13:15:39 -0400 (EDT) Received: (from root@localhost) by weba2.iname.net (8.9.1a/8.9.2.Alpha2) id NAA10209; Fri, 16 Jul 1999 13:15:39 -0400 (EDT) MIME-Version: 1.0 Message-Id: <99071613153878.03989@weba2.iname.net> Date: Fri, 16 Jul 1999 13:15:38 -0400 (EDT) Content-Type: Text/Plain Content-Transfer-Encoding: 7bit To: chemistry@server.ccl.net Subject: Help!: BaO optimization with GAMESS Hi all: I'm tring to perform a geometry optimization and hessian analysis for BaO with GAMESS. Unfortunately, SCF never converge, which I can not figure out. It would be greatly appreciated if you could check my input file given as follow, and drop me a line of advice. Please send message to me directly by the email address " taeyun@mail.com " as this would only be interested in to a person like me who is a beginer in computational chmistry. Many thanks in advance. Yeon Ami ------input file-------- $CONTRL SCFTYP=RHF MULT=1 COORD=ZMTMPC NZVAR=1 ECP=SBK RUNTYP=OPTIMIZE MAXIT=70 $END $SYSTEM TIMLIM=1440 $END $BASIS GBASIS=SBK $END $FORCE METHOD=NUMERIC VIBANL=.TRUE. TEMP(1)=298.15,398.15,498.15,598.15,698.15 PRTSCN=.TRUE. $END $GUESS GUESS=HUCKEL $END $SCF DIRSCF=.TRUE. $END $STATPT HSSEND=.TRUE. NSTEP=100 $END $DATA BaO_3.mpc C1 Ba 0.000000 0 0.000000 0 0.000000 0 0 0 0 O 2.620010 1 0.000000 0 0.000000 0 1 0 0 $END ----------------------------------------------------- Get free personalized email at http://email.lycos.com From chemistry-request@server.ccl.net Sat Jul 17 23:16:08 1999 Received: from darwin.ntu.edu.au (darwin.ntu.edu.au [138.80.128.3]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id XAA08362 for ; Sat, 17 Jul 1999 23:16:05 -0400 Received: from quoll.ntu.edu.au (quoll.ntu.edu.au [138.80.63.13]) by darwin.ntu.edu.au (8.8.8/8.8.8) with SMTP id MAA17198; Sun, 18 Jul 1999 12:38:38 +0930 (CST) Received: by quoll.ntu.edu.au; (5.65/1.1.8.2/09Aug94-1121AM) id AA12602; Sun, 18 Jul 1999 12:55:41 +0930 Date: Sun, 18 Jul 1999 12:55:40 +0930 From: Brian Salter-Duke To: taeyun@mail.com Cc: chemistry@server.ccl.net Subject: Re: CCL:Help!: BaO optimization with GAMESS Message-Id: <19990718125540.A14166@quoll.ntu.edu.au> Mail-Followup-To: taeyun@mail.com, chemistry@server.ccl.net References: <99071613153878.03989@weba2.iname.net> Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii X-Mailer: Mutt 0.95.6i In-Reply-To: <99071613153878.03989@weba2.iname.net>; from taeyun@mail.com on Fri, Jul 16, 1999 at 01:15:38PM -0400 On Fri, Jul 16, 1999 at 01:15:38PM -0400, taeyun@mail.com wrote: > Hi all: > > I'm tring to perform a geometry optimization and hessian analysis for BaO with GAMESS. Unfortunately, SCF never converge, which I can not figure out. > > It would be greatly appreciated if you could check my input file given as follow, and drop me a line of advice. > > Please send message to me directly by the email address " taeyun@mail.com " as this would only be interested in to a person like me who is a beginer in computational chmistry. > > Many thanks in advance. > > Yeon Ami > > ------input file-------- > > $CONTRL SCFTYP=RHF MULT=1 COORD=ZMTMPC NZVAR=1 > ECP=SBK RUNTYP=OPTIMIZE MAXIT=70 $END > $SYSTEM TIMLIM=1440 $END > $BASIS GBASIS=SBK $END > $FORCE METHOD=NUMERIC VIBANL=.TRUE. > TEMP(1)=298.15,398.15,498.15,598.15,698.15 > PRTSCN=.TRUE. $END > $GUESS GUESS=HUCKEL $END > $SCF DIRSCF=.TRUE. $END > $STATPT HSSEND=.TRUE. NSTEP=100 $END > $DATA > BaO_3.mpc > C1 > Ba 0.000000 0 0.000000 0 0.000000 0 0 0 0 > O 2.620010 1 0.000000 0 0.000000 0 1 0 0 > $END > > OK. I had a bit of time to potter about on a Sunday morning from home, so here is what I did and some advice about how to handle this type of problem. I am copying to CCL as others might want to add to what I say. I'll put the final result in a FAQ on my gamess page at:- http://lacebark.ntu.edu.au/gamess/ 1. Never run a runtyp=optimize case from guess=huckel unless it is the most trivial of organic molecule (all 1st row atoms). Always get a single point to converge first and use the $VEC group from the PUNCH file (*.dat) with guess=moread. 2. Always run a exetyp=check. This gave a warning about the geometry which in hindsight I should perhaps have followed up first. 3. If straight guess=huckel does not converge try different convergence methods, such as level shifting (shift=.T.) and diis=.T. 4. For heavy atoms sometimes guess=hcore works better. 5. Use symmetry. For BaO we expect the px and py MOs to be degenerate so I used C4v. I simplified the input to use straight cartesians as these are usually the best and easiest for linear molecules. In this case I remembered a problem with guess=huckel for ECP so I went straight to guess=hcore with diis=.T. and shift=.T. You have to turn off soscf - soscf=.F. I raised maxit although this rarely works. It did not in this case. I then lowered R to 1.62. It then converged in 23 iterations. At this point and only at this point, you can start an optimize run as below. It gave a final R of 2.356. Note I commneted out $FORCE and $STATPT as neither is really needed. $CONTRL SCFTYP=RHF MULT=1 RUNTYP=OPTIMIZE ECP=SBK MAXIT=200 $END $SYSTEM TIMLIM=1440 $END $BASIS GBASIS=SBK $END ! $FORCE METHOD=NUMERIC VIBANL=.TRUE. ! TEMP(1)=298.15,398.15,498.15,598.15,698.15 ! PRTSCN=.TRUE. $END $GUESS GUESS=MOREAD NORB=16 $END $SCF DIRSCF=.TRUE. $END ! $STATPT HSSEND=.TRUE. NSTEP=100 $END $DATA BaO_3.mpc CNV 4 BA 56.0 .0000000000 .0000000000 .0000000000 SBKJ 0 O 8.0 .0000000000 .0000000000 1.6200100000 SBKJ 0 $END --- RHF ORBITALS --- GENERATED AT 18:44:16 CST 17-JUL-1999 BaO_3.mpc E(RHF)= -15.9445190712, E(NUC)= 3.9198072795, 23 ITERS $VEC 1 1 3.45898912E-02 0.00000000E+00 0.00000000E+00-4.70877960E-02-2.48386369E-02 1 2 0.00000000E+00 0.00000000E+00 1.88681050E-02 7.89229375E-01 0.00000000E+00 1 3 0.00000000E+00-1.15745561E-01 2.54683877E-01 0.00000000E+00 0.00000000E+00 1 4 9.81385505E-02 2 1 0.00000000E+00-3.45717848E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 2 1.68715512E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.20510533E-01 2 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.23850210E-01 0.00000000E+00 2 4 0.00000000E+00 3 1 0.00000000E+00 0.00000000E+00-3.45717848E-02 0.00000000E+00 0.00000000E+00 3 2 0.00000000E+00 1.68715512E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 3 3 7.20510533E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.23850210E-01 3 4 0.00000000E+00 4 1-5.70200110E-01 0.00000000E+00 0.00000000E+00 4.60069283E-01 2.21679249E-01 4 2 0.00000000E+00 0.00000000E+00 9.71434611E-02-5.75772983E-02 0.00000000E+00 4 3 0.00000000E+00 6.19368532E-01 7.67026987E-02 0.00000000E+00 0.00000000E+00 4 4 1.53949681E-01 5 1 3.05436239E-01 0.00000000E+00 0.00000000E+00-1.38642019E-01 6.13393382E-01 5 2 0.00000000E+00 0.00000000E+00 2.93957167E-02-8.88766045E-02 0.00000000E+00 5 3 0.00000000E+00 4.07511454E-01-6.51816753E-02 0.00000000E+00 0.00000000E+00 5 4 1.31924368E-01 6 1 0.00000000E+00-7.41809083E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 6 2 1.06874072E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.00615874E-02 6 3 0.00000000E+00 0.00000000E+00 0.00000000E+00-7.16661799E-02 0.00000000E+00 6 4 0.00000000E+00 7 1 0.00000000E+00 0.00000000E+00-7.41809083E-02 0.00000000E+00 0.00000000E+00 7 2 0.00000000E+00 1.06874072E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 7 3-2.00615874E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00-7.16661799E-02 7 4 0.00000000E+00 8 1 2.68770175E-01 0.00000000E+00 0.00000000E+00-7.66507354E-01-5.00892068E-02 8 2 0.00000000E+00 0.00000000E+00 1.47300984E+00 1.18090345E-03 0.00000000E+00 8 3 0.00000000E+00-2.38828490E-01-8.61285734E-02 0.00000000E+00 0.00000000E+00 8 4-6.31283095E-02 9 1 0.00000000E+00 1.84224646E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 9 2-1.45092573E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-4.75495917E-02 9 3 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.48782475E-01 0.00000000E+00 9 4 0.00000000E+00 10 1 0.00000000E+00 0.00000000E+00 1.84224646E+00 0.00000000E+00 0.00000000E+00 10 2 0.00000000E+00-1.45092573E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 10 3-4.75495917E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.48782475E-01 10 4 0.00000000E+00 11 1 5.91968317E-01 0.00000000E+00 0.00000000E+00 1.78058479E+00-1.53756833E-01 11 2 0.00000000E+00 0.00000000E+00-1.10157534E+00-3.75786092E-02 0.00000000E+00 11 3 0.00000000E+00-2.44075957E-01-4.50927262E-01 0.00000000E+00 0.00000000E+00 11 4-2.89157377E-01 12 1-1.90928085E+00 0.00000000E+00 0.00000000E+00 4.85872686E-02 1.99448038E+00 12 2 0.00000000E+00 0.00000000E+00-6.79296832E-02 1.63063587E-01 0.00000000E+00 12 3 0.00000000E+00-5.03792440E-01-1.47454809E-01 0.00000000E+00 0.00000000E+00 12 4 5.42310037E-01 13 1 0.00000000E+00-3.84858838E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 13 2 1.94375882E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00-9.19484227E-01 13 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.15309208E+00 0.00000000E+00 13 4 0.00000000E+00 14 1 0.00000000E+00 0.00000000E+00-3.84858838E-01 0.00000000E+00 0.00000000E+00 14 2 0.00000000E+00 1.94375882E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 14 3-9.19484227E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.15309208E+00 14 4 0.00000000E+00 15 1 3.26416733E-01 0.00000000E+00 0.00000000E+00-4.39984400E-01-5.43097900E-01 15 2 0.00000000E+00 0.00000000E+00 1.51911747E-01-1.02476175E+00 0.00000000E+00 15 3 0.00000000E+00-5.66848942E-01 1.22626822E+00 0.00000000E+00 0.00000000E+00 15 4 8.46511108E-01 16 1-1.17349267E+00 0.00000000E+00 0.00000000E+00-5.35157245E-01 8.36680217E-01 16 2 0.00000000E+00 0.00000000E+00 2.86528886E-01-1.08975712E+00 0.00000000E+00 16 3 0.00000000E+00 3.07828227E-01 1.55537045E+00 0.00000000E+00 0.00000000E+00 16 4-5.36504385E-01 $END 8POPULATION ANALYSIS BA .90933 1.09067 .98984 1.01016 O 7.09067 -1.09067 7.01016 -1.01016 0MOMENTS AT POINT 1 X,Y,Z= .000000 .000000 .318170 0DIPOLE .000000 .000000 -4.144363 Well, there you have it. Anyone care to improve my tips. This really is a FAQ. Cheers, Brian. -- Associate Professor Brian Salter-Duke (Brian Duke) Chemistry, Faculty of Science, IT and Education, Northern Territory University, Darwin, NT 0909, Australia. Phone (61) (0)8-89466702 e-mail: b_duke@lacebark.ntu.edu.au or b_duke@quoll.ntu.edu.au