From owner-nwchem-users@emsl.pnl.gov Thu Feb 7 21:08:19 2008 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.14.1/8.14.1) with ESMTP id m1858IR0026388 for ; Thu, 7 Feb 2008 21:08:19 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.14.1/8.14.1/Submit) id m1858IBo026387 for nwchem-users-outgoing-0915; Thu, 7 Feb 2008 21:08:18 -0800 (PST) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-Ironport-SG: OK_Domains X-Ironport-SBRS: 3.9 X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: AgAAAFJyq0fRVYTxi2dsb2JhbACQNQEBAQgEBAkKEQWVfIUt X-IronPort-AV: E=Sophos;i="4.25,319,1199692800"; d="scan'208";a="43372798" DKIM-Signature: v=1; a=rsa-sha256; c=relaxed/relaxed; d=gmail.com; s=gamma; h=domainkey-signature:received:received:message-id:date:from:sender:to:subject:in-reply-to:mime-version:content-type:content-transfer-encoding:content-disposition:references:x-google-sender-auth; bh=f2cTlhbDnfkHTkdl8k2xHA3NMRy/qkbQ8yNX88XwCGY=; b=Sw7MRivuyUp935miNwnZ1RSuaORRGDnpkCa+N8Ai/gbA3fy+zuRfR1FZZJjND35P2ywyjDtYnLiKsQgjXtIhnF9k4sZ/zuCpRctNmsbF29VvQLet4Ldz68mune53Ist1cNEjuWAC3bv1z6iwcxxDFe1i6HDEfh/KX08cr1GK6NY= DomainKey-Signature: a=rsa-sha1; c=nofws; d=gmail.com; s=gamma; h=message-id:date:from:sender:to:subject:in-reply-to:mime-version:content-type:content-transfer-encoding:content-disposition:references:x-google-sender-auth; b=CxbKOb7k1f5BPE/HCLme9cwX288ElA26SmKkehslRQOCDumKIl8FQ/k0P4udBD8Nr5B43iBp7PY5yvsl7iCPmr+icoG0a65QBlMhyZnwNoFXvrMcfbK1do38E1ysycAt2hEBkGzbyNDAj04spBS/A9wr0+YY0miyozMXsFewz38= Message-ID: Date: Fri, 8 Feb 2008 06:08:11 +0100 From: "Alvaro Vazquez" To: "Govind, Niri" , "users nwchem" Subject: Re: [NWCHEM] imaginary freq using auxiliary functions-DGauss A2 In-Reply-To: <3C9D549F0263E24D92C4F9FA2933260F02460A18@EMAIL01.pnl.gov> MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline References: <3C9D549F0263E24D92C4F9FA2933260F02460A18@EMAIL01.pnl.gov> X-Google-Sender-Auth: aa7a7ea5105d8f0d Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Dear Niri, I've used xfine... but doesnot work. Only this did more Steps in the optimization. Last results below. Thanks Alvaro Final geometry C 0.76877304 0.20763621 -0.19376910 O 1.72738798 1.07066019 -0.26401853 O -0.43364515 0.60855432 0.18621735 O 0.96624210 -1.03758458 -0.49711514 H -1.25781585 -2.52411226 0.66545305 O -0.42730512 -3.01786611 0.57275355 H 0.15975814 -2.27891851 0.18716079 H 1.12441292 2.59520987 0.14704460 O 0.46367374 3.30697372 0.43018254 H -0.27068789 2.66475662 0.49935138 H -1.58600137 -0.28612693 -0.08759395 O -2.39742742 -0.92245458 -0.33437613 H -1.97566419 -1.48155435 -0.99899275 ---------------------------------------------------------------------------- Normal Eigenvalue || Projected Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- 1 -164.189 || 0.004948 0.114 4.823 0.204 2 -16.136 || 0.000675 0.016 0.658 0.028 3 0.000 || 0.015125 0.349 14.745 0.622 4 0.000 || 0.025315 0.584 24.678 1.042 5 0.000 || 0.015054 0.347 14.675 0.620 6 0.000 || 0.026354 0.608 25.691 1.085 7 0.000 || 0.004789 0.110 4.668 0.197 8 0.000 || 0.016687 0.385 16.267 0.687 9 84.413 || 0.000442 0.010 0.431 0.018 10 113.913 || 0.007388 0.170 7.202 0.304 On 2/6/08, Govind, Niri wrote: > Hi Alvaro, > > Try using a finer grid in the DFT block. > > grid fine or xfine. > > -Niri > > > -----Original Message----- > From: owner-nwchem-users@emsl.pnl.gov > [mailto:owner-nwchem-users@emsl.pnl.gov] On Behalf Of Alvaro Vazquez > Sent: Wednesday, February 06, 2008 9:57 AM > To: users nwchem > Subject: [NWCHEM] imaginary freq using auxiliary functions-DGauss A2 > > Dear nwchem-users, > > I'm studing small clusters of double negative charged oxoanions and > n-water molecules . > > To reduce the time-machine during the optimizations I'm using auxiliary > functions, only in 4 center coulombic integrals. > > Within the optimized geometry I do a numerical frequencies analysis. > > In all the structures where is interacting water-water I found imaginary > freqs. (method B3LYP/TZVP/A2) > > Performing the similar procedure now without auxiliary functions I > reach a similar structure, with an analitical hessian, and all the > freqs > are real. (method B3LYP/TZVP) > > The imag. freqs. are around -150.0 cm**-1. > > Have you any idea to avoid this small values? > Is a problem with the accuracy of numerial procedure to get the hessian > matrix? > > In the last part of this mail is an example. > > > > Thanks in advance. > > Alvaro > > > > -------------------------------------------------------- > INTPUT > -------------------------------------------------------- > Title "3a010203" > > Start 3a010203 > > echo > > memory total 900 Mb > > scratch_dir /usr/tmp > > geometry geo units angstrom > symmetry c1 > C 0.67946277 0.29199286 -0.27051293 > O 1.63791780 1.15462781 -0.34090810 > O -0.52284364 0.69294286 0.11022418 > O 0.87616261 -0.95337773 -0.57438632 > H -1.34804825 -2.43834759 0.58918709 > O -0.51780464 -2.93260279 0.49642985 > H 0.06952074 -2.19392602 0.11041790 > H 1.03359324 2.68061431 0.07014288 > O 0.37160056 3.39079455 0.35343548 > H -0.36130362 2.74685930 0.42280969 > H -1.67591106 -0.20128192 -0.16422310 > O -2.48758448 -0.83695091 -0.41127146 > H -2.06615402 -1.39615085 -1.07596865 > end > > driver > maxiter 200 > tight > end > > charge -2 > > basis "ao basis" > C library "TZVP (DFT Orbital)" > O library "TZVP (DFT Orbital)" > H library "TZVP (DFT Orbital)" > end > > basis "cd basis" > H library "DGauss A2 DFT Coulomb Fitting" > O library "DGauss A2 DFT Coulomb Fitting" > C library "DGauss A2 DFT Coulomb Fitting" > end > > set geometry geo > > dft > mult 1 > xc b3lyp > direct > iterations 200 > end > task dft optimize > > freq > end > task dft freq > -------------------------------------------------- > OUTPUT > ------------------------------------------------------------------------ > ---- > Normal Eigenvalue || Projected Derivative Dipole Moments > (debye/angs) > Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] > ------ ---------- || ------------------ ------------------ > ----------------- > 1 -164.046 || 0.040 0.142 -0.300 > 2 -20.537 || -0.093 -0.059 -0.036 > 3 0.000 || -0.763 0.156 0.018 > 4 0.000 || -0.147 -0.256 -0.136 > 5 0.000 || -0.012 0.062 -0.658 > 6 0.000 || -0.058 0.566 -0.421 > 7 0.000 || -0.408 -0.429 -0.149 > 8 0.000 || 0.203 -0.361 -0.434 > 9 83.426 || -0.105 0.048 0.002 > 10 112.166 || -0.318 -0.114 -0.238 > 11 128.053 || 0.058 -0.400 0.511 > 12 150.219 || 0.034 -0.234 -0.256 >