From owner-nwchem-users@emsl.pnl.gov Fri Dec 7 13:07:47 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 lB7L7k08016084 for ; Fri, 7 Dec 2007 13:07:47 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.14.1/8.14.1/Submit) id lB7L7kOX016083 for nwchem-users-outgoing-0915; Fri, 7 Dec 2007 13:07:46 -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: 5.9 X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: AgAAAHZFWUeYDB5Kn2dsb2JhbACPWAIBAQcEBgkg X-IronPort-AV: E=Sophos;i="4.23,269,1194249600"; d="scan'208";a="59319011" User-Agent: Microsoft-Entourage/10.1.6.040913.0 Date: Fri, 07 Dec 2007 16:07:42 -0500 Subject: Re: [NWCHEM] Discrepancy between Gaussian and NWChem From: John Merle To: John C Hackett , "Michael E. Green" CC: Message-ID: In-Reply-To: <2515AD69-6DA3-434C-95E6-F4475AD4C1F2@vcu.edu> Mime-version: 1.0 Content-type: text/plain; charset="US-ASCII" Content-transfer-encoding: 7bit X-OriginalArrivalTime: 07 Dec 2007 21:07:43.0582 (UTC) FILETIME=[359087E0:01C83915] Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Hello, According the to NWChem Manual, VWN1 through VWN5 are available. The integration grid is different from that used by Gaussian. John Merle --------------------------------------------------- Dr. John K. Merle Assistant Professor of Chemistry Winston-Salem State University 601 Martin Luther King Jr. Drive W. B. Atkinson Building Winston-Salem, NC 27110 Office: (336) 750-2237 Fax: (336) 750-2549 Email: merlejo@wssu.edu --------------------------------------------------- > From: John C Hackett > Date: Fri, 7 Dec 2007 15:58:54 -0500 > To: "Michael E. Green" > Cc: nwchem-users@emsl.pnl.gov > Subject: Re: [NWCHEM] Discrepancy between Gaussian and NWChem > > Hi Mike- > > There are differences in the B3LYP functional in Gaussian compared to > other packages such as NWChem and GAMESS. The B3LYP functional in the > GaussianX programs utilize VWN(III) for local correlation, rather > than VWN(V) as recommended in the original paper. To my knowledge, > NWChem is using VWN(V). Cheers, JCH > > -------------------------------------------------- > John C Hackett, Ph.D., R.Ph. > Assistant Professor > Virginia Biotech I, Suite 212 > Department of Medicinal Chemistry & > Institute for Structural Biology and Drug Discovery > School of Pharmacy > Virginia Commonwealth University Medical Center > 800 E. Leigh Street > P.O. Box 980133 > Richmond, VA 23219-1540 > Telephone 804.828.5679 > Internet http://www.people.vcu.edu/~jchackett > -------------------------------------------------- > > > > On Dec 7, 2007, at 3:31 PM, 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 >> >> >> > > > >