From mark@DEC3600.boa.uni.torun.pl Wed Jun 10 06:47:48 1998 Received: from DEC3600.boa.uni.torun.pl (mark@dec3600.boa.uni.torun.pl [158.75.3.25]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id GAA08567 Wed, 10 Jun 1998 06:47:45 -0400 (EDT) Received: by DEC3600.boa.uni.torun.pl; id AA18501; Wed, 10 Jun 1998 12:48:25 +0200 From: "Marek J. Smolinski" Message-Id: <9806101048.AA18501@DEC3600.boa.uni.torun.pl> Subject: CRYSTAL 95 To: CHEMISTRY@www.ccl.net Date: Wed, 10 Jun 1998 12:48:25 +0200 (MET DST) X-Mailer: ELM [version 2.4 PL23] Content-Type: text Dear CCLers, I had some troubles with the CRYSTAL 95 program. In order to get the energy hypersurface of crystall compund (for example MgSO4.H2O) I have to displace atoms of water molecules in the primitive cell. I used the ATOMDISP, MODISYMM and KEEPSYMM/BREAKSYMM keywords. I don't know exactly how Flags of MODISYMM work. I have some questions. 1) I do not know how the KEEPSYMM/BREAKSYMM keywords work; especially, what is the relationship of these keywords with the MODISYMM keyword. Do the KEEPSYMM/BREAKSYMM keywords "interact" somehow with the MODSISYMM keyword? (or in other words: does the MODISYMM keyword change the the meaning of KEEPSYMM/BREAKSYMM?) 2) Do the FLAGS of MODISYMM describe the symmetry relationship between two atoms ? 3) What are the acceptable values of these flags ? 4) What is the meaning of the sign of these flags (+ or -) ? 5) What does mean the flag=0 ? Thanks in advance, Marek Smolinski -- +-------------------------------------------------------------------+ | Marek J. Smolinski E-mail: MARK@MAT.UNI.TORUN.PL | | OFFICE: NICHOLAS COPERNICUS UNIVERSITY DEPT. OF CHEMISTRY | | Gagarina 7/112 87-100 TORUN POLAND PHONE NO. (+48) (056) 6214505 | | FAX NO. (+48) (056) 542477 | +-------------------------------------------------------------------+ From duanx@Picard.ml.wpafb.af.mil Wed Jun 10 10:33:08 1998 Received: from nsrhost.ml.wpafb.af.mil (riker.ml.wpafb.af.mil [134.131.35.6]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id KAA09820 Wed, 10 Jun 1998 10:33:07 -0400 (EDT) Received: from Picard.ml.wpafb.af.mil (picard.ml.wpafb.af.mil [134.131.35.26]) by nsrhost.ml.wpafb.af.mil with SMTP (8.7.1/8.7.3) id KAA05378 for ; Wed, 10 Jun 1998 10:33:09 -0400 (EDT) Received: by Picard.ml.wpafb.af.mil (4.1/version) id AA08484; Wed, 10 Jun 98 10:33:06 EDT Date: Wed, 10 Jun 1998 10:33:06 -0400 (EDT) From: "Xianofeng . Duan MLBP CON" To: CHEMISTRY@www.ccl.net Subject: help: CIS convergence with G94/G98 Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear netters: I had problems to get Cis calculations converged for a large molecule with 518 electrons and 974 basis functions. What we need to get is the first triplet state. Since the molecule has C2v symmetry, I first asked Nstates=4, and then 3, 5 and 6. All of them failed to converge after first iteration. I tried both G94 and G98 (beta version), the results are same. I was wondering if there are some tricks I can use to solve the problem. Thanx a lot! **************************************** Xiaofeng Duan, Ph. D. WL/MLBP, Bldg. 654 2941 P St. Ste. 1 Wright-Patterson AFB, OH 45433 (937)255-9164 duanx@Picard.ml.wpafb.af.mil **************************************** From tapas@risky3.thchem.siu.edu Wed Jun 10 11:36:00 1998 Received: from risky3.thchem.siu.edu (risky3.thchem.siu.edu [131.230.89.13]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id LAA10350 Wed, 10 Jun 1998 11:35:59 -0400 (EDT) Received: (from tapas@localhost) by risky3.thchem.siu.edu (AIX4.2/UCB 8.7/8.7) id KAA05476; Wed, 10 Jun 1998 10:40:55 -0500 (CDT) Date: Wed, 10 Jun 1998 10:40:54 -0500 (CDT) From: Tapas Kar To: "M. Nicklaus" cc: CHEMISTRY@www.ccl.net, mn1@helix.nih.gov Subject: Re: CCL:G:DFT B3LYP/6-31+G(d,p) Convergence Problem In-Reply-To: <199806092003.QAA23053@helix.nih.gov> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi It is sometime worth to use #P in the 1st line of com file to get more info on energies in each step. This gives an idea about the oscillating pattern of energies. Normally we use vshift if energy is oscillating. Try with more scf cycles, IOP(5/7=n), n is the no. of cycles you want. SCF=QC is another option but it takes huge CPU time. You can restart the SCF from checkpoint file with vshift and increased number of scf steps. ( some cases i used 150 or even more number of cycles ) Tapas On Tue, 9 Jun 1998, M. Nicklaus wrote: > Date: Tue, 9 Jun 1998 16:03:06 -0400 (EDT) > From: M. Nicklaus > To: CHEMISTRY@www.ccl.net > Cc: mn1@helix.nih.gov > Subject: CCL:G:DFT B3LYP/6-31+G(d,p) Convergence Problem > > Dear CCL'ers, > > After optimizing a structure (60 atoms, 37 non-H) at the HF/3-21G* level, > I'm trying to calculate a DFT single point energy at the B3LYP/6-31+G(d,p) > level, reading geometry and initial wave function from the checkpoint file. > > After nearly seven days (!) of CPU time on a very fast machine, the job > aborts without having converged, with the following end of the output file: > > Standard basis: 6-31+G(d,p) (6D, 7F) > There are 818 symmetry adapted basis functions of A symmetry. > Crude estimate of integral set expansion from redundant integrals=1.000. > Integral buffers will be 131072 words long. > Raffenetti 2 integral format. > Two-electron integral symmetry is turned on. > 818 basis functions 1345 primitive gaussians > 132 alpha electrons 132 beta electrons > nuclear repulsion energy 4057.3559996761 Hartrees. > One-electron integrals computed using PRISM. > There are 17 eigenvalues of the overlap less than 1.0D-05 > The smallest eigenvalue of the overlap matrix is 1.959D-08 > Initial guess read from the checkpoint file: > dG-C8-FAAF_01-711_75.49.chk,-1 > Warning! Cutoffs for single-point calculations used. > Requested convergence on RMS density matrix=1.00D-04 within 64 cycles. > Requested convergence on MAX density matrix=1.00D-02. > Requested convergence on energy=5.00D-05. > Restarting both DIIS and incremental Fock formation. > Restarting both DIIS and incremental Fock formation. > Restarting both DIIS and incremental Fock formation. > >>>>>>>>>> Convergence criterion not met. > SCF Done: E(RB+HF-LYP) = -34352969.2846 A.U. after 65 cycles > Convg = 0.1924D-03 -V/T = ******* > S**2 = 0.0000 > Convergence failure -- run terminated. > Error termination via Lnk1e in /sbin/loader. > Job cpu time: 6 days 21 hours 27 minutes 49.9 seconds. > File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 30 Scr= 1 > > > Any hints? TIA > > Marc > > ------------------------------------------------------------------------ > Marc C. Nicklaus National Institutes of Health > E-mail: mn1@helix.nih.gov Bldg 37, Rm 5B29 > Phone: (301) 402-3111 37 Convent Dr, MSC 4255 > Fax: (301) 496-5839 BETHESDA, MD 20892-4255 USA > http://rex.nci.nih.gov/RESEARCH/basic/medchem/mcnbio.htm > Laboratory of Medicinal Chemistry, National Cancer Institute, & > Center for Molecular Modeling, Ctr. for Information Technology, NIH > ------------------------------------------------------------------------ > > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: mn1@helix.nih.gov > -- Original Sender From: Address: mn1@helix.nih.gov > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > > ----------------- Tapas Kar, Ph. D Asst. Scientist Department of Chemistry Southern Illinois University at Carbondale Illinois 62901-4409 Fax: (618) 453 6408 Tel: (618) 453 6433 From ep7@dent.okayama-u.ac.jp Wed Jun 10 20:23:15 1998 Received: from deews1.dent.okayama-u.ac.jp (deews1.dent.okayama-u.ac.jp [150.46.202.36]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id UAA13926 Wed, 10 Jun 1998 20:23:09 -0400 (EDT) From: ep7@dent.okayama-u.ac.jp Received: from [150.46.140.80] (yobou2.dent.okayama-u.ac.jp [150.46.140.80]) by deews1.dent.okayama-u.ac.jp (8.8.8/3.6W) with SMTP id JAA22368 for ; Thu, 11 Jun 1998 09:24:27 +0900 (JST) Message-Id: <199806110024.JAA22368@deews1.dent.okayama-u.ac.jp> Date: Thu, 11 Jun 1998 09:40:18 +0900 To: CHEMISTRY@www.ccl.net Subject: Cartesian to Internal MIME-Version: 1.0 Content-Type: text/plain; charset=iso-2022-jp X-Mailer: Eudora-J(1.3.8.5-J13) Dear Sir: In Gausssian 94, I don't know method for Cartesian coordinate to Intenal coordinate. Please replay to me. Masao Masamura Preventive Dentistry Okayama University Dental School Shikata-cho, 2-5-1 Okayama 700 Japan FAX: 81-86-235-6714 e-mail: ep7@dent.okayama-u.ac.jp From ep7@dent.okayama-u.ac.jp Wed Jun 10 20:56:45 1998 Received: from deews1.dent.okayama-u.ac.jp (deews1.dent.okayama-u.ac.jp [150.46.202.36]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id UAA14132 Wed, 10 Jun 1998 20:56:43 -0400 (EDT) From: ep7@dent.okayama-u.ac.jp Received: from [150.46.140.80] (yobou2.dent.okayama-u.ac.jp [150.46.140.80]) by deews1.dent.okayama-u.ac.jp (8.8.8/3.6W) with SMTP id JAA22608 for ; Thu, 11 Jun 1998 09:58:00 +0900 (JST) Message-Id: <199806110058.JAA22608@deews1.dent.okayama-u.ac.jp> Date: Thu, 11 Jun 1998 10:13:51 +0900 To: CHEMISTRY@www.ccl.net Subject: L MIME-Version: 1.0 Content-Type: text/plain; charset=iso-2022-jp X-Mailer: Eudora-J(1.3.8.5-J13) Dear Sir: I am sorry for your pain. Please replay to me for the following thing. 1 #P MP2/6-31++G* NOPOP OPT=CALCALL FREQ 2 3 OH-(H2O)3(H2O) (OH-(H2O)3 IS C3) MP2/6-31++G* FOPT FREQ (moh-w3w.com) 4 5 -1 1 6 O 7 H 1 R2 8 X 2 1.0 1 120.0 9 H 1 R4 2 T4 3 N4 10 X 4 1.0 1 90.0 2 180.0 11 O 4 R6 5 T6 1 N6 12 H 6 R7 4 T7 5 N7 13 H 1 R8 2 T8 3 N8 14 X 8 1.0 1 90.0 2 180.0 15 O 8 R10 9 T10 1 N10 16 H 10 R11 8 T11 9 N11 17 H 1 R12 2 T12 3 N12 18 X 12 1.0 1 90.0 2 180.0 19 O 12 R14 13 T14 1 N14 20 H 14 R15 12 T15 13 N15 21 H 6 R16 4 T16 1 N16 22 O 6 R17 4 T17 1 N17 23 H 17 R18 6 T18 4 N18 Key point for optimized structural parameters ------------------------------------------ * * * L(4,12,13)=175.0254 L(4,12,13)=187.3401 <=== I think L(4,12,13) = D(4,12,13,X) ? * * * D(14,13,4,3)=19.8277 <==== I can not understand: A(13,12,4)=180 ?