From owner-nwchem-users@emsl.pnl.gov Fri Apr 25 10:03:31 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 m3PH3U7a012712 for ; Fri, 25 Apr 2008 10:03:31 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.14.1/8.14.1/Submit) id m3PH3UBo012711 for nwchem-users-outgoing-0915; Fri, 25 Apr 2008 10:03:30 -0700 (PDT) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-IronPort-AV: E=Sophos;i="4.25,708,1199692800"; d="scan'208";a="74636740" x-mimeole: Produced By Microsoft Exchange V6.5 Content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Subject: RE: [NWCHEM] nwchem 5.0 and nwchem 5.1 give different absolute energies using the PW91 functional Date: Fri, 25 Apr 2008 10:03:27 -0700 Message-ID: In-Reply-To: <48120B2A.3000902@wag.caltech.edu> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: [NWCHEM] nwchem 5.0 and nwchem 5.1 give different absolute energies using the PW91 functional Thread-Index: Acim9If1UehRy7bmQMei4fBV+9v7CAAAXR/Q References: <480F592D.3070501@emory.edu> <48120B2A.3000902@wag.caltech.edu> From: "Govind, Niri" To: "Vyacheslav Bryantsev" , X-OriginalArrivalTime: 25 Apr 2008 17:03:28.0015 (UTC) FILETIME=[47FF79F0:01C8A6F6] Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Hi Slava, This is related to a bug that we found in the NWChem 5.0 version. http://www.emsl.pnl.gov/docs/nwchem/nwchem.html. Check the known bugs under the 5.0 release. This has been fixed in NWChem 5.1 The latest result is correct. -Niri -----Original Message----- From: owner-nwchem-users@emsl.pnl.gov [mailto:owner-nwchem-users@emsl.pnl.gov] On Behalf Of Vyacheslav Bryantsev Sent: Friday, April 25, 2008 9:48 AM To: nwchem-users@emsl.pnl.gov Cc: Vyacheslav Bryantsev Subject: [NWCHEM] nwchem 5.0 and nwchem 5.1 give different absolute energies using the PW91 functional Dear NWCHEM Developers and Users, I found that nwchem 5.0 and nwchem 5.1 give different absolute energies when I intend to run calculations using the PW91 functional (XC vwn_5 1 perdew91 1 xperdew91). Why the results are different? Which version gives a correct result? Is this difference reflected somewhere in the manual? Below I show the difference for the triplet O2. Thank you, Vyacheslav (Slava) Bryantsev *********************************************************************** Input file: Title "o2-triplet" Start o2-triplet echo charge 0 geometry units angstrom O -0.54352312 -0.25239884 0.06589468 O 0.54352312 0.25239884 -0.06589468 symmetry C1 end basis "ao basis" spherical print O library "6-311++G**" END dft vectors output o2-triplet.movecs mult 3 XC vwn_5 1 perdew91 1 xperdew91 grid xfine iterations 450 convergence lshift 0.70 convergence damp 85 tolerances tight convergence energy 1.0d-8 mulliken end task dft energy Output results with the NWCHEM 5.1 Total DFT energy =3D -150.340369118523 One electron energy =3D -261.874610224333 Coulomb energy =3D 100.460861796791 Exchange-Corr. energy =3D -17.014570745511 Nuclear repulsion energy =3D 28.087950054530 Numeric. integr. density =3D 16.000000000965 Total iterative time =3D 2.9s Output results with the NWCHEM 5.0 Total DFT energy =3D -150.340178944390 One electron energy =3D -261.874532193725 Coulomb energy =3D 100.460766823365 Exchange-Corr. energy =3D -17.014363628559 Nuclear repulsion energy =3D 28.087950054530 Numeric. integr. density =3D 16.000000000965 Total iterative time =3D 2.9s