From owner-nwchem-users@emsl.pnl.gov Wed Jan 10 07:36:18 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 l0AFaHKm001022 for ; Wed, 10 Jan 2007 07:36:18 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id l0AFaHml001021 for nwchem-users-outgoing-0915; Wed, 10 Jan 2007 07:36:17 -0800 (PST) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-Ironport-SG: OK_Domains X-Ironport-SBRS: 3.5 X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: AgAAAOqWpEWGeQBAh2dsb2JhbACDIIoeAQEJDio X-IronPort-AV: i="4.13,168,1167638400"; d="scan'208,217"; a="16946545:sNHT30974188" X-MimeOLE: Produced By Microsoft Exchange V6.5 Content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C734CD.0FAD0A2A" Subject: [NWCHEM] newbie NWChem DFT question Date: Wed, 10 Jan 2007 07:36:13 -0800 Message-ID: X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: newbie NWChem DFT question Thread-Index: Acc0zQ+jl9fxiLSiR3KQQEWklR4k4A== From: "Clark, Aurora" To: Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk This is a multi-part message in MIME format. ------_=_NextPart_001_01C734CD.0FAD0A2A Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Hi; =20 You'll have to forgive me, I am just starting to use NWChem and I am trying to do a B3LYP single point calculation on UO2(H2O)52+ using a Stuttgart basis on the U, a 60e- RECP, and the aug-cc-pvdz basis on O and H. The output goes through the basis set input just fine, recognizes the specification of the b3lyp functional, however when it goes to calculate the SCF energy I get the following error: =20 "xc_eval_basis: general contraction not ready 1 =20 ------------------------------------------------------------------------ =20 ------------------------------------------------------------------------ current input line : 142: task dft =20 ------------------------------------------------------------------------ =20 ------------------------------------------------------------------------ This error has not yet been assigned to a category" =20 I did not find this error in the manual...could anyone please advise? =20 Thanks in advance! Aurora =20 =20 =20 =20 Aurora E. Clark Assistant Professor of Chemistry and Materials Science Department of Chemistry Washington State University Pullman, Wa 99164 Ph. (509)-335-3362 Fax. (509)-335-8867 =20 ------_=_NextPart_001_01C734CD.0FAD0A2A Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Hi;

 

You’ll have to forgive me, I am just starting = to use NWChem and I am trying to do a B3LYP single point calculation on = UO2(H2O)52+ using a Stuttgart basis on the U, a 60e- RECP, and the = aug-cc-pvdz basis on O and H. The output goes through the basis set input just fine, = recognizes the specification of the b3lyp functional, however when it goes to = calculate the SCF energy I get the following error:

 

“xc_eval_basis: general contraction not = ready        = 1

 ------------------------------------------------= ------------------------

 ------------------------------------------------= ------------------------

  current input line = :

   142: task = dft

 ------------------------------------------------= ------------------------

 ------------------------------------------------= ------------------------

 This error has not yet been assigned to a = category”

 

I did not find this error in the manual…could = anyone please advise?

 

Thanks in advance!

Aurora

 

 

         =             &= nbsp;           &n= bsp;           &nb= sp;     

 

Aurora E. Clark

Assistant Professor of Chemistry and Materials = Science

Department of Chemistry

Washington State University

Pullman, Wa 99164

Ph. (509)-335-3362

Fax. (509)-335-8867

 

------_=_NextPart_001_01C734CD.0FAD0A2A--