From owner-nwchem-users@emsl.pnl.gov Sun Dec 9 07:19:05 2007 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 lB9FJ4lF018047 for ; Sun, 9 Dec 2007 07:19:05 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.14.1/8.14.1/Submit) id lB9FJ43W018046 for nwchem-users-outgoing-0915; Sun, 9 Dec 2007 07:19:04 -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: 2.2 X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: Ao8CAG+WW0eK+z2uemdsb2JhbACBWo4LAgkIKQ X-IronPort-AV: E=Sophos;i="4.23,273,1194249600"; d="scan'208";a="39482684" Message-ID: <475C074C.1050008@st-andrews.ac.uk> Date: Sun, 09 Dec 2007 15:18:36 +0000 From: Herbert Fruchtl User-Agent: Thunderbird 1.5.0.12 (X11/20070530) MIME-Version: 1.0 To: "Michael E. Green" CC: nwchem-users@emsl.pnl.gov Subject: Re: [NWCHEM] Discrepancy between Gaussian and NWChem References: In-Reply-To: Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit X-StAndrews-MailScanner-Information: Please contact the ISP for more information X-StAndrews-MailScanner: No virus detected X-StAndrews-MailScanner-SpamCheck: not spam, SpamAssassin (score=0, required 5) X-StAndrews-MailScanner-From: herbert.fruchtl@st-andrews.ac.uk Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk I think the B3LYP implementations in Gaussian and NWChem are the same (VWN1), so that's not the problem. The default grid differs, but I wouldn't expect such a big difference. Are you choosing a spherical basis set? Gaussian always chooses the "right" angular functions (i.e. the ones that were used to develop a basis set), NWChem's default is Cartesian. 6-311G should use spherical harmonics. You need basis "ao basis" spherical * library 6-311++G** end HTH, Herbert Michael E. Green wrote: > Hello, > I hope this condensed version is short enough that it won't > bounce, and still has enough information. > We have been looking at clusters of guanidinium+ carboxyl groups, > and varying amounts of water. Some of these we ran on both mpp2 using > NWChem and on a local cluster using Gaussian03. The energy, in single > point calculations using B3LYP/6-311++G**, differed by 0.0011 or 0.0012 > %, very consistently for several such clusters. Any suggestions > would be greatly appreciated. We are not quite sure what to make of > this. The discrepancies for HF are negligible, so the problem seems to > be related to B3LYP. Is the xc done differently in Gaussian and NWChem? > Thanks. > Michael Green > TABLE > Comparison of NWChem and Gaussian03 results > > Cluster NWChem Gaussian > Guan/Carbox -552.607795 -552.6012577 > Guan/Carbox+charge -553.009680 -553.0031867 > Guan/carbox+4 W -858.510161 -858.500352 > Guan/carbox+5 W -856.349159 -856.339928 > Guan/carbox+6 W -932.823458 -932.813426 > Guan/carbox+7 W -1009.307067 -1009.295877 > > The first two lines have NWChem lower by 0.0012%, the rest by 0.0011%. > The following input file is for Gaussian (first) followed by NWChem, for > the guanidinium/carboxylate case. Those with 4 - 7 added water molecules > were similar. > > 1)Input file of guan/carboxylate cluster by CUNY's Gaussian03: > %nproc=2 > # b3lyp/6-311++g** SP > RE-single-point-Energy > 0 1 > C > H 1 B1 > C 2 B2 1 A1 > H 3 B3 2 A2 > 1 D1 > C 3 B4 2 A3 > 1 D2 > H 5 B5 3 A4 > 2 D3 > H 5 B6 3 A5 > 2 D4 > N 1 B7 3 A6 > 2 D5 > H 8 B8 1 A7 > 3 D6 > N 1 B9 8 A8 > 3 D7 > H 10 B10 1 A9 > 8 D8 > H 10 B11 1 A10 > 8 D9 > N 1 B12 10 A11 > 8 D10 > H 13 B13 1 A12 > 10 D11 > H 13 B14 1 A13 > 10 D12 > O 13 B15 1 A14 > 10 D13 > O 16 B16 13 A15 > 1 D14 > C 16 B17 13 A16 > 1 D15 > C 18 B18 16 A17 > 13 D16 > H 19 B19 18 A18 > 16 D17 > H 19 B20 18 A19 > 16 D18 > H 19 B21 18 A20 > 16 D19 > C 19 B22 18 A21 > 16 D20 > H 23 B23 19 A22 > 18 D21 > H 23 B24 19 A23 > 18 D22 > H 5 B25 3 A24 > 2 D23 > B1 3.32528786 > B2 1.09247931 > B3 1.09322880 > B4 1.53202453 > B5 1.09304047 > B6 1.09341051 > B7 1.36511162 > B8 1.00810628 > B9 1.32304454 > B10 1.00551452 > B11 1.09896381 > B12 1.33389715 > B13 1.00702378 > B14 1.07218505 > B15 2.64311791 > B16 2.24345039 > B17 1.26008414 > B18 1.52878497 > B19 1.09517340 > B20 1.09575406 > B21 2.16992276 > B22 1.52697150 > B23 1.09235827 > B24 1.09201603 > B25 1.09245506 > A1 34.99111942 > A2 105.65545128 > A3 110.10045649 > A4 110.83477252 > A5 110.16527331 > A6 28.40453463 > A7 115.58713412 > A8 121.66084336 > A9 119.58047805 > A10 120.65992629 > A11 119.41204402 > A12 118.92834347 > A13 119.59506168 > A14 118.47027537 > A15 90.14628252 > A16 117.73210926 > A17 118.86012845 > A18 106.86049074 > A19 106.61536768 > A20 143.56096162 > A21 115.40066321 > A22 111.16605943 > A23 111.13984843 > A24 111.68248630 > D1 102.01528259 > D2 -137.98277375 > D3 60.11651402 > D4 -59.34524247 > D5 -29.28705333 > D6 -160.81363348 > D7 -5.89526328 > D8 7.70516333 > D9 -175.67173206 > D10 179.40913893 > D11 -166.04161677 > D12 -4.22844152 > D13 -4.39288221 > D14 3.07143281 > D15 3.65072225 > D16 178.50876378 > D17 126.71374215 > D18 -121.11036879 > D19 2.20546244 > D20 2.57160731 > D21 60.15670284 > D22 -59.12458693 > D23 -179.59340626 > (2)Input file of R-E-cluster by PNNL's NWCHEM: > scratch_dir /scratch > permanent_dir /home/sliao/third_p > title "b-RE.nw" > start b-RE.nw > echo > CHARGE 0 > GEOMETRY > ZMATRIX > C > H 1 B1 > C 2 B2 1 A1 > H 3 B3 2 A2 > 1 D1 > C 3 B4 2 A3 > 1 D2 > H 5 B5 3 A4 > 2 D3 > H 5 B6 3 A5 > 2 D4 > N 1 B7 3 A6 > 2 D5 > H 8 B8 1 A7 > 3 D6 > N 1 B9 8 A8 > 3 D7 > H 10 B10 1 A9 > 8 D8 > H 10 B11 1 A10 > 8 D9 > N 1 B12 10 A11 > 8 D10 > H 13 B13 1 A12 > 10 D11 > H 13 B14 1 A13 > 10 D12 > O 13 B15 1 A14 > 10 D13 > O 16 B16 13 A15 > 1 D14 > C 16 B17 13 A16 > 1 D15 > C 18 B18 16 A17 > 13 D16 > H 19 B19 18 A18 > 16 D17 > H 19 B20 18 A19 > 16 D18 > H 19 B21 18 A20 > 16 D19 > C 19 B22 18 A21 > 16 D20 > H 23 B23 19 A22 > 18 D21 > H 23 B24 19 A23 > 18 D22 > H 5 B25 3 A24 > 2 D23 > CONSTANTS > B1 3.32528786 > B2 1.09247931 > B3 1.09322880 > B4 1.53202453 > B5 1.09304047 > B6 1.09341051 > B7 1.36511162 > B8 1.00810628 > B9 1.32304454 > B10 1.00551452 > B11 1.09896381 > B12 1.33389715 > B13 1.00702378 > B14 1.07218505 > B15 2.64311791 > B16 2.24345039 > B17 1.26008414 > B18 1.52878497 > B19 1.09517340 > B20 1.09575406 > B21 2.16992276 > B22 1.52697150 > B23 1.09235827 > B24 1.09201603 > B25 1.09245506 > A1 34.99111942 > A2 105.65545128 > A3 110.10045649 > A4 110.83477252 > A5 110.16527331 > A6 28.40453463 > A7 115.58713412 > A8 121.66084336 > A9 119.58047805 > A10 120.65992629 > A11 119.41204402 > A12 118.92834347 > A13 119.59506168 > A14 118.47027537 > A15 90.14628252 > A16 117.73210926 > A17 118.86012845 > A18 106.86049074 > A19 106.61536768 > A20 143.56096162 > A21 115.40066321 > A22 111.16605943 > A23 111.13984843 > A24 111.68248630 > D1 102.01528259 > D2 -137.98277375 > D3 60.11651402 > D4 -59.34524247 > D5 -29.28705333 > D6 -160.81363348 > D7 -5.89526328 > D8 7.70516333 > D9 -175.67173206 > D10 179.40913893 > D11 -166.04161677 > D12 -4.22844152 > D13 -4.39288221 > D14 3.07143281 > D15 3.65072225 > D16 178.50876378 > D17 126.71374215 > D18 -121.11036879 > D19 2.20546244 > D20 2.57160731 > D21 60.15670284 > D22 -59.12458693 > D23 -179.59340626 > end > end > basis > C library 6-311++g** > H library 6-311++g** > O library 6-311++g** > N library 6-311++g** > end > dft > xc b3lyp > end > print low > task dft > > > -- Herbert Fruchtl EaStCHEM Fellow School of Chemistry University of St Andrews