From owner-nwchem-users@emsl.pnl.gov Fri Apr 25 10:01:41 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 m3PH1eEm012679 for ; Fri, 25 Apr 2008 10:01:41 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.14.1/8.14.1/Submit) id m3PH1e35012678 for nwchem-users-outgoing-0915; Fri, 25 Apr 2008 10:01:40 -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="74636597" X-MimeOLE: Produced By Microsoft Exchange V6.5 Content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: base64 Subject: Re: [NWCHEM] nwchem 5.0 and nwchem 5.1 give different absolute energies using the PW91 functional Date: Fri, 25 Apr 2008 10:01:35 -0700 Message-ID: <1692FA5FE0EBFD40B2B4097DAFEA887C0250FC10@EMAIL02.pnl.gov> 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: Acim9IsXoCr5E3BWTOOimvGSgUhWfQAAXoG1 From: "DeJong, Wibe A" To: , X-OriginalArrivalTime: 25 Apr 2008 17:01:36.0342 (UTC) FILETIME=[056F8760:01C8A6F6] Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk U2xhdmEsIGNvdWxkIHlveSBwbGVhc2Ugc2VuZCBib3RoIGNvbXBsZXRlIG91dHB1dCBmaWxlcy4N Cg0KVGhhbmtzLA0KDQpCZXJ0DQoNCg0KLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0NClNlbnQg ZnJvbSBteSBCbGFja0JlcnJ5IFdpcmVsZXNzIERldmljZQ0KDQoNCi0tLS0tIE9yaWdpbmFsIE1l c3NhZ2UgLS0tLS0NCkZyb206IG93bmVyLW53Y2hlbS1kZXZlbG9wZXJzQGVtc2wucG5sLmdvdiA8 b3duZXItbndjaGVtLWRldmVsb3BlcnNAZW1zbC5wbmwuZ292Pg0KVG86IG53Y2hlbS11c2Vyc0Bl bXNsLnBubC5nb3YgPG53Y2hlbS11c2Vyc0BlbXNsLnBubC5nb3Y+DQpDYzogVnlhY2hlc2xhdiBC cnlhbnRzZXYgPHNsYXZhQHdhZy5jYWx0ZWNoLmVkdT4NClNlbnQ6IEZyaSBBcHIgMjUgMDk6NDc6 MzggMjAwOA0KU3ViamVjdDogW05XQ0hFTV0gbndjaGVtIDUuMCBhbmQgbndjaGVtIDUuMSBnaXZl IGRpZmZlcmVudCBhYnNvbHV0ZSBlbmVyZ2llcyB1c2luZyB0aGUgUFc5MSBmdW5jdGlvbmFsDQoN CkRlYXIgTldDSEVNIERldmVsb3BlcnMgYW5kIFVzZXJzLA0KDQpJIGZvdW5kIHRoYXQgbndjaGVt IDUuMCBhbmQgbndjaGVtIDUuMSBnaXZlIGRpZmZlcmVudCBhYnNvbHV0ZSBlbmVyZ2llcyANCndo ZW4gSSBpbnRlbmQgdG8gcnVuIGNhbGN1bGF0aW9ucyB1c2luZyB0aGUgUFc5MSBmdW5jdGlvbmFs IChYQyB2d25fNSAxIA0KcGVyZGV3OTEgMSB4cGVyZGV3OTEpLg0KDQpXaHkgdGhlIHJlc3VsdHMg YXJlIGRpZmZlcmVudD8NCldoaWNoIHZlcnNpb24gZ2l2ZXMgYSBjb3JyZWN0IHJlc3VsdD8NCklz IHRoaXMgZGlmZmVyZW5jZSByZWZsZWN0ZWQgc29tZXdoZXJlIGluIHRoZSBtYW51YWw/DQoNCg0K QmVsb3cgSSBzaG93IHRoZSBkaWZmZXJlbmNlIGZvciB0aGUgdHJpcGxldCBPMi4NCg0KVGhhbmsg eW91LA0KDQpWeWFjaGVzbGF2IChTbGF2YSkgQnJ5YW50c2V2DQoNCioqKioqKioqKioqKioqKioq KioqKioqKioqKioqKioqKioqKioqKioqKioqKioqKioqKioqKioqKioqKioqKioqKioqKioqDQpJ bnB1dCBmaWxlOg0KDQpUaXRsZSAibzItdHJpcGxldCINCg0KU3RhcnQgIG8yLXRyaXBsZXQNCg0K ZWNobw0KDQpjaGFyZ2UgMA0KDQpnZW9tZXRyeSB1bml0cyBhbmdzdHJvbQ0KTyAgICAgLTAuNTQz NTIzMTIgICAgLTAuMjUyMzk4ODQgICAgIDAuMDY1ODk0NjgNCk8gICAgICAwLjU0MzUyMzEyICAg ICAwLjI1MjM5ODg0ICAgIC0wLjA2NTg5NDY4DQpzeW1tZXRyeSBDMQ0KZW5kDQoNCmJhc2lzICJh byBiYXNpcyIgc3BoZXJpY2FsIHByaW50DQogICBPIGxpYnJhcnkgIjYtMzExKytHKioiDQpFTkQN Cg0KZGZ0DQogICB2ZWN0b3JzIG91dHB1dCBvMi10cmlwbGV0Lm1vdmVjcw0KICAgbXVsdCAzDQog ICBYQyB2d25fNSAxIHBlcmRldzkxIDEgeHBlcmRldzkxDQogICBncmlkIHhmaW5lDQogICBpdGVy YXRpb25zIDQ1MA0KICAgY29udmVyZ2VuY2UgbHNoaWZ0IDAuNzANCiAgIGNvbnZlcmdlbmNlIGRh bXAgODUNCiAgIHRvbGVyYW5jZXMgdGlnaHQNCiAgIGNvbnZlcmdlbmNlIGVuZXJneSAxLjBkLTgN CiAgIG11bGxpa2VuDQplbmQNCg0KdGFzayBkZnQgZW5lcmd5DQoNCk91dHB1dCByZXN1bHRzIHdp dGggdGhlIE5XQ0hFTSA1LjENCg0KDQogICAgICAgICAgVG90YWwgREZUIGVuZXJneSA9ICAgICAt MTUwLjM0MDM2OTExODUyMw0KICAgICAgIE9uZSBlbGVjdHJvbiBlbmVyZ3kgPSAgICAgLTI2MS44 NzQ2MTAyMjQzMzMNCiAgICAgICAgICAgIENvdWxvbWIgZW5lcmd5ID0gICAgICAxMDAuNDYwODYx Nzk2NzkxDQogICAgIEV4Y2hhbmdlLUNvcnIuIGVuZXJneSA9ICAgICAgLTE3LjAxNDU3MDc0NTUx MQ0KICBOdWNsZWFyIHJlcHVsc2lvbiBlbmVyZ3kgPSAgICAgICAyOC4wODc5NTAwNTQ1MzANCg0K ICBOdW1lcmljLiBpbnRlZ3IuIGRlbnNpdHkgPSAgICAgICAxNi4wMDAwMDAwMDA5NjUNCg0KICAg ICAgVG90YWwgaXRlcmF0aXZlIHRpbWUgPSAgICAgIDIuOXMNCg0KDQpPdXRwdXQgcmVzdWx0cyB3 aXRoIHRoZSBOV0NIRU0gNS4wDQoNCiAgICAgICAgICBUb3RhbCBERlQgZW5lcmd5ID0gICAgIC0x NTAuMzQwMTc4OTQ0MzkwDQogICAgICAgT25lIGVsZWN0cm9uIGVuZXJneSA9ICAgICAtMjYxLjg3 NDUzMjE5MzcyNQ0KICAgICAgICAgICAgQ291bG9tYiBlbmVyZ3kgPSAgICAgIDEwMC40NjA3NjY4 MjMzNjUNCiAgICAgRXhjaGFuZ2UtQ29yci4gZW5lcmd5ID0gICAgICAtMTcuMDE0MzYzNjI4NTU5 DQogIE51Y2xlYXIgcmVwdWxzaW9uIGVuZXJneSA9ICAgICAgIDI4LjA4Nzk1MDA1NDUzMA0KDQog IE51bWVyaWMuIGludGVnci4gZGVuc2l0eSA9ICAgICAgIDE2LjAwMDAwMDAwMDk2NQ0KDQogICAg ICBUb3RhbCBpdGVyYXRpdmUgdGltZSA9ICAgICAgMi45cw0KDQoNCg0KDQoNCg0KDQoNCg0KDQoN Cg0KDQoNCg0KDQoNCg0KDQoNCg0KDQo=