From chemistry-request@ccl.net Fri Jan 30 12:54:14 2004 Received: from web60106.mail.yahoo.com (web60106.mail.yahoo.com [216.109.118.85]) by server.ccl.net (8.12.8/8.12.8) with SMTP id i0UHsBU6016778 for >ccl.net>; Fri, 30 Jan 2004 12:54:12 -0500 Message-ID: <20040130175613.19876.qmail<>web60106.mail.yahoo.com> Received: from [137.131.108.51] by web60106.mail.yahoo.com via HTTP; Fri, 30 Jan 2004 09:56:13 PST Date: Fri, 30 Jan 2004 09:56:13 -0800 (PST) From: Eric Hu >yahoo.com> Subject: summary for g98 error To: chemistry<>ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii X-Spam-Status: No, hits=0.9 required=7.0 tests=FROM_ENDS_IN_NUMS autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hi I asked the following question before a few days ago: > Hi I am doing a frequency calculation with > b3lyp/6-31++g**. I got the following error message > although I have plenty of disk space: > > 99 vectors were produced by pass 10. > 99 vectors were produced by pass 11. > 99 vectors were produced by pass 12. > 99 vectors were produced by pass 13. > 99 vectors were produced by pass 14. > 90 vectors were produced by pass 15. > 49 vectors were produced by pass 16. > Erroneous write during file extend. write 188415 > instead of 4096 > Probably out of disk space. > Write error in NtrExt1 > > Eric I have since received so many replies and thank you all for your kindness. There are generally two ways to solve the problem (Thank Matthew Zwier especially): If it's a 32-bit platform and not specially (and officially-unsupported-ly) compiled, your SCR, INT, RWF, and D2E files are each limited to 2GB. The number given is probably wraparound error as G98 increments its file pointer past the ~2*2^31 position. You can work around this as follows with Link 0 command: %rwf=rwf01,2047MB,rwf02,2047MB,rwf03,2047MB... and so on, just so you don't total more than 16GB for each of %rwf, %int, %d2e, and %chk. You can also try adding MaxDisk keywords to your route line (# method/basis ... ... MaxDisk=2040MB). Eric __________________________________ Do you Yahoo!? Yahoo! SiteBuilder - Free web site building tool. Try it! http://webhosting.yahoo.com/ps/sb/ From chemistry-request@ccl.net Sun Feb 1 07:36:10 2004 Received: from chemdept.chem.ou.edu (chemdept.chem.ou.edu [129.15.12.110]) by server.ccl.net (8.12.8/8.12.8) with SMTP id i11Ca9U6031478 for >ccl.net>; Sun, 1 Feb 2004 07:36:09 -0500 Received: from [129.15.13.131] (HELO orchid) by chemdept.chem.ou.edu (Stalker SMTP Server 1.8b8) with SMTP id S.0000853933 for >ccl.net>; Sun, 01 Feb 2004 06:48:25 -0600 From: "Asif Rahaman" >chemdept.chem.ou.edu> To: >ccl.net> Subject: Calculation of solvation free energy for methane??? Date: Sun, 1 Feb 2004 06:38:08 -0600 Message-ID: >chemdept.chem.ou.edu> MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.6604 (9.0.2911.0) X-MIMEOLE: Produced By Microsoft MimeOLE V6.00.2800.1165 Importance: Normal X-Spam-Status: No, hits=0.0 required=7.0 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear CLLers: I am trying to calculate the solvation free energy of methane in water using Gaussian 03. I have used PCM model with Radii = UAHF and SCFVAC option. I get the following output: Variational PCM results ======================= (a.u.) = -40.195171 (a.u.) = -40.195260 Total free energy in solution: with all non electrostatic terms (a.u.) = -40.184161 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -.06 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 9.98 Dispersion energy (kcal/mol) = -3.07 Repulsion energy (kcal/mol) = .05 Total non electrostatic (kcal/mol) = 6.96 ----------------------------------------- Now (Total free energy in solution: - )*627.51 = 6.90 kcal/mol This is the solvation free energy I get for methane (am I right???). But in the ref.(289 in G03 manual) J. Chem. Phys. vol.107 page 3210, 1997 by Barone et al. reported for the same is 1.86 or 1.83 kcal/mol. I do not know where I am doing wrong that I can not reproduce their results. even the calculated (mine) cavitation, electrostatic and dispersion - repulsion contributions to the total solvation free energy change are not comparable to their results ( see table 4 in ref 289). Can anybody please help me reproducing the results or pointing out my mistake so that I can get right results. By the way, the experimental value for the solvation free energy for methane is about 2.0 kcal/mol. I am including my input file in case you need details of my calculations. ----------------------------------------- $ RunGauss %NProc=4 %chk=ch4 %mem=64MB #p HF/6-31g* opt freq pop=chelpg scrf=(pcm, solvent=water) Methane B3LYP/6-311G** 0 1 C1 H1 1 b1 H2 1 b1 2 a1 H3 1 b1 2 a1 3 d1 1 H4 1 b1 2 a1 4 d1 1 b1 1.1 a1 109.5 d1 109.5 SCFVAC VWD EPS=78.5 RADII=UAHF DENSITY=1.000 TABS=298.15