From owner-nwchem-users@emsl.pnl.gov Tue Jan 30 09:14:37 2007 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.13.8/8.13.8) with ESMTP id l0UHEaCE027512 for ; Tue, 30 Jan 2007 09:14:37 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id l0UHEa1n027511 for nwchem-users-outgoing-0915; Tue, 30 Jan 2007 09:14:36 -0800 (PST) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-IronPort-AV: i="4.13,258,1167638400"; d="scan'208"; a="12518193:sNHT116768729" X-MimeOLE: Produced By Microsoft Exchange V6.5 Content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Subject: RE: [NWCHEM] fixing variable in DFT calculation Date: Tue, 30 Jan 2007 09:14:33 -0800 Message-ID: <1692FA5FE0EBFD40B2B4097DAFEA887C01388F0D@EMAIL02.pnl.gov> In-Reply-To: <56ce01c74441$0cf6c390$12624084@ch.huji.ac.il> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: [NWCHEM] fixing variable in DFT calculation Thread-Index: AcdEQRagH6KDbdRXS5akLbxFR0CEqQAT+PBA References: <45B9F405.80609@lrz.de> <3ad801c742df$a75defc0$12624084@ch.huji.ac.il> <1692FA5FE0EBFD40B2B4097DAFEA887C01388A85@EMAIL02.pnl.gov> <56ce01c74441$0cf6c390$12624084@ch.huji.ac.il> From: "DeJong, Wibe A" To: "David Danovich" , X-OriginalArrivalTime: 30 Jan 2007 17:14:33.0996 (UTC) FILETIME=[1CA6DCC0:01C74492] Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by odyssey.emsl.pnl.gov id l0UHEZnj027508 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Dear David, The structure you have looks like this: H / C C (c-C = 3.1 angstrom, H-H = 2.1 angstrom) / H The bond length between the two carbons is 3.1 angstrom, and there is not really a bond there. When the internals are defined, the two CH units are found to be independent clusters. Because an additional internal is needed to connect the clusters, the shortest distance between the clusters is used, which is actually the distance between the hydrogens, which is only 2.1 angstrom. As a result, the internals do not include the c-c- bond you want to keep fixed. Your apporach by explicitly including the bond between the two carbons through zcoord is the correct way. Thanks, Bert -----Original Message----- From: David Danovich [mailto:david.danovich@huji.ac.il] Sent: Monday, January 29, 2007 11:34 PM To: DeJong, Wibe A Subject: Re: [NWCHEM] fixing variable in DFT calculation Dear Bert, I attached four files to this e-mail. Two files where I was not able to fix variable (31.nw and 31.out). I was able to find solution in two ways: by using cartesian coordinats (31-c.nw) and by adding directive zcoord (31-fix.nw). But in my opinion 31.nw should also work according to manual. Probably there is some bag. Thank you David ________________________________________________________________ Dr. David Danovich, Department of Organic Chemistry, The Hebrew University, Edmond J. Safra Campus - Givat Ram, 91904 Jerusalem, Israel http://yfaat.ch.huji.ac.il/david.html, david.danovich@huji.ac.il FAX:(+972)-2-6584033, Phone:(+972)-2-6586934(w), Mobile:(+972)-544-768669 ----- Original Message ----- From: "DeJong, Wibe A" To: "David Danovich" Sent: Monday, January 29, 2007 7:12 PM Subject: RE: [NWCHEM] fixing variable in DFT calculation > Please send me the input and output file. As far as I can see here, the > only variable that you want to keep constant is the distance between the > two carbon atoms. > > Thanks, > > Bert de Jong > NWChem developer > > -----Original Message----- > From: owner-nwchem-developers@emsl.pnl.gov > [mailto:owner-nwchem-developers@emsl.pnl.gov] On Behalf Of David > Danovich > Sent: Sunday, January 28, 2007 5:25 AM > To: nwchem-users@emsl.pnl.gov > Subject: [NWCHEM] fixing variable in DFT calculation > > Hello, > > I would like to do some DFT or TDDFT calculations fixing one variable. > The input file I am using is below. The input file with the same > geometry (instead of x I am using Bq) works fine for CCSD(T) or CASSCF > calculations but with DFT or TDDFT it does not keep variable as I want > but optimized it as other variables. So what may be a reason for this? > I am using nwchem 5.0 on redhat computer. > > Thank you in advance > > David > > +++++++++++++++++++++ > > start 31-tddft > > memory heap 200 stack 200 global 600 mb > > geometry > zmatrix > C > C 1 r > x 1 1.0 2 5.0 > x 2 1.0 1 5.0 3 180.0 > H 1 r1 3 a 2 d > H 2 r1 4 a 1 -d > variables > r1 1.15028006 > a 45.76443022 > d 40.23809115 > constants > r 3.1 > end > end > > basis > C library cc-pVDZ > H library cc-pVDZ > end > > DFT > XC B3LYP > END > > TDDFT > CIS > FREEZE atomic > NROOTS 4 > TARGET 1 > END > > TASK TDDFT OPTIMIZE > > > > > ________________________________________________________________ > Dr. David Danovich, Department of Organic Chemistry, The Hebrew > University, Edmond J. Safra Campus - Givat Ram, 91904 Jerusalem, Israel > http://yfaat.ch.huji.ac.il/david.html, david.danovich@huji.ac.il > FAX:(+972)-2-6584033, Phone:(+972)-2-6586934(w), > Mobile:(+972)-544-768669