From owner-nwchem-users@emsl.pnl.gov Fri Apr 28 08:46:57 2006 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.13.6/8.13.6) with ESMTP id k3SFkvF6029311 for ; Fri, 28 Apr 2006 08:46:57 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.6/8.13.6/Submit) id k3SFkvBl029310 for nwchem-users-outgoing-0915; Fri, 28 Apr 2006 08:46:57 -0700 (PDT) Date: Fri, 28 Apr 2006 10:46:30 -0500 From: "Fan,Huajun" Subject: [NWCHEM] translational vector in nwchem To: nwchem-users@emsl.pnl.gov Message-id: <1D58F94275E4274F8C83B7A880F2D3BEE279EE@PVEXCH01.PV.PVPANTHER.NET> MIME-version: 1.0 X-MIMEOLE: Produced By Microsoft Exchange V6.5.7226.0 Content-type: multipart/alternative; boundary="----_=_NextPart_001_01C66ADA.F95CDA01" Thread-Topic: translational vector in nwchem Thread-Index: AcZppHH0Fzf9KyqJROyyKB1yMYj3lgAEGcslAESxU+AABNMxsw== Content-class: urn:content-classes:message X-MS-Has-Attach: X-MS-TNEF-Correlator: Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk This is a multi-part message in MIME format. ------_=_NextPart_001_01C66ADA.F95CDA01 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Hi =20 I am interested in running band structure of a nanotube. But I had some = problems on understanding the nwchem's setup. this page does talked = about pspw and band, = http://www.emsl.pnl.gov/docs/nwchem/doc/user/node37.html but it does = not provide an example. Can someone tell me how NWCHEM handles the = translational vector? even better if you can help me with the necessary = keyword. I am new to NWchem, and I am trying to make the transition from = gaussian for some reasons. Thanks in advance. =20 Hua-Jun Fan, Ph.D. =20 Prairie View A&M University Department of Chemistry PO Box 4107 Prairie View, TX 77446-4107 =20 ------_=_NextPart_001_01C66ADA.F95CDA01 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable =0A= =0A= =0A= =0A= =0A= =0A= =0A= [NWCHEM] Another Sulfur parameter question in AMBER par file in = NWChem 4.7=0A= =0A= =0A=
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Hi
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I am interested in running = band structure =0A= of a nanotube. But I had some problems on understanding the nwchem's = setup. this =0A= page does talked about pspw and band, http://= www.emsl.pnl.gov/docs/nwchem/doc/user/node37.html  =0A= but it does not provide an example. Can someone tell me how NWCHEM = handles =0A= the translational vector? even better if you can help me with =0A= the necessary keyword. I am new to NWchem, and I am trying to = make the =0A= transition from gaussian for some reasons. Thanks in = advance.
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Hua-Jun Fan, =0A= Ph.D.
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Prairie View = A&M =0A= University
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Department of Chemistry
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PO Box 4107
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Prairie View, TX 77446-4107
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