From owner-nwchem-users@emsl.pnl.gov Fri Dec 7 12:31:09 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 lB7KV8re013337 for ; Fri, 7 Dec 2007 12:31:09 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.14.1/8.14.1/Submit) id lB7KV8NM013336 for nwchem-users-outgoing-0915; Fri, 7 Dec 2007 12:31:08 -0800 (PST) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-Ironport-SG: No_SBRS X-Ironport-SBRS: None X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: Ao8CABY8WUeGSiZk/2dsb2JhbAA X-IronPort-AV: E=Sophos;i="4.23,268,1194249600"; d="scan'208";a="59313306" From: "Michael E. Green" Subject: [NWCHEM] Discrepancy between Gaussian and NWChem To: nwchem-users@emsl.pnl.gov X-Mailer: CommuniGate Pro Web Mailer v.4.0.5 Date: Fri, 07 Dec 2007 15:31:04 -0500 Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset="ISO-8859-1"; format="flowed" Content-Transfer-Encoding: 8bit Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk 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