From owner-nwchem-users@emsl.pnl.gov Fri Feb 23 08:31:59 2007 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.13.8/8.13.8) with ESMTP id l1NGVwZj013344 for ; Fri, 23 Feb 2007 08:31:59 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id l1NGVwqn013343 for nwchem-users-outgoing-0915; Fri, 23 Feb 2007 08:31:58 -0800 (PST) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f Message-Id: <5j4l2k$ddqgg@emailgw02.pnl.gov> X-Ironport-SG: No_SBRS X-Ironport-SBRS: None X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: Ao8CAM6l3kXHWa4C/2dsb2JhbACDJ59cAQEB X-IronPort-AV: i="4.14,212,1170662400"; d="scan'208,217"; a="14084624:sNHT33149095" From: "Dayle Smith" To: "'Thomas Cauchy'" , Subject: RE: [NWCHEM] Basis projection Date: Fri, 23 Feb 2007 08:31:55 -0800 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0013_01C75725.1392E930" X-Mailer: Microsoft Office Outlook, Build 11.0.6353 x-mimeole: Produced By Microsoft MimeOLE V6.00.2900.3028 Thread-Index: AcdXQ70U+AukINm3ThOk3JSnu3VEbAAJDVUg In-Reply-To: <4DBC220D-0FC0-46DF-9947-5B8006E2AD32@qi.ub.es> Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk This is a multi-part message in MIME format. ------=_NextPart_000_0013_01C75725.1392E930 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Hi Thomas, Use "vectors input project (basisname) (vectors filename)". See section 10.5 of the user's manual. -Dayle =20 Dayle M. Smith, Ph.D. Assistant Professor of Physics Whitman College Walla Walla, WA 99362 USA Phone: (509) 527-5971 Fax: (509) 527-5904 =20 =20 _____ =20 From: owner-nwchem-users@emsl.pnl.gov [mailto:owner-nwchem-users@emsl.pnl.gov] On Behalf Of Thomas Cauchy Sent: Friday, February 23, 2007 3:53 AM To: nwchem-users@emsl.pnl.gov Subject: [NWCHEM] Basis projection Dear Nwchem users,=20 I would like to restart a calculation with another basis. By default, there is no basis projection and the restart fails due to = the differents number of the basis functions. Is there any way to make this step in nwchem? Sincerly, Thomas ------------------------------------------------------- Thomas Cauchy =20 thomas.cauchy@qi.ub.es Departament de Qu=EDmica Inorg=E0nica Universitat de Barcelona =20 Diagonal 647 08028 Barcelona, Spain ------------------------------------------------------ ------=_NextPart_000_0013_01C75725.1392E930 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
Hi Thomas,
Use "vectors input project (basisname) (vectors = filename)".  See section 10.5 of the user's = manual.
-Dayle
 

Dayle M. Smith,=20 Ph.D.

Assistant Professor of=20 Physics

Whitman=20 College

Walla=20 Walla, WA 99362 USA

Phone:=20 (509) 527-5971 Fax: (509) = 527-5904

 

 

From: = owner-nwchem-users@emsl.pnl.gov=20 [mailto:owner-nwchem-users@emsl.pnl.gov] On Behalf Of Thomas=20 Cauchy
Sent: Friday, February 23, 2007 3:53 AM
To:=20 nwchem-users@emsl.pnl.gov
Subject: [NWCHEM] Basis=20 projection

Dear Nwchem users,

I would like to restart a calculation with another basis.
By default, there is no basis projection and the restart fails due = to the=20 differents number of the basis functions.
Is there any way to make this step in nwchem?

Sincerly,
Thomas



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       =   =20           Thomas = Cauchy

  

     =   =20     thomas.cauchy@qi.ub.es<= /P>


    =  Departament=20 de Qu=EDmica Inorg=E0nica

       =   =20     Universitat de Barcelona  

     =   =20               =20  Diagonal 647

     =   =20        08028 Barcelona, Spain

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