From owner-nwchem-users@emsl.pnl.gov Mon May 9 02:02:16 2005 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.12.10/8.12.10) with ESMTP id j4992Gqj022090 for ; Mon, 9 May 2005 02:02:16 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.12.10/8.12.10/Submit) id j4992GV2022089 for nwchem-users-outgoing; Mon, 9 May 2005 02:02:16 -0700 (PDT) Date: Mon, 09 May 2005 11:01:32 +0200 From: Pablo Vitoria Subject: Zero coefficients using LANL2DZ ECPs To: nwchem-users@emsl.pnl.gov Message-id: <000a01c55475$c473aff0$4a2ee39e@lcpycx> MIME-version: 1.0 X-MIMEOLE: Produced By Microsoft MimeOLE V6.00.2900.2527 X-Mailer: Microsoft Outlook Express 6.00.2900.2527 Content-type: multipart/alternative; boundary="----=_NextPart_000_0007_01C55486.756A51A0" X-Priority: 3 X-MSMail-priority: Normal Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk This is a multi-part message in MIME format. ------=_NextPart_000_0007_01C55486.756A51A0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Hi all, In a job with LANL2DZ effective core potential on W atoms, the following = warning is displayed in the output file: **** WARNING Zero Coefficient **** on atom " W" angular momentum value: 0 standard basis set name: "LANL2DZ ECP" input line that generated warning: 1049: 0.18830000000 0. 1.2580618000 =20 There are six warnings like that, referring to lines 1049, 1053-57.=20 The job does not stop, but I would like to know the meaning of the = messages. Thank you very much for your help Pablo ----------------------------------- Pablo Vitoria Garcia Dpto. Qu=EDmica Inorg=E1nica, Fac. Ciencias Universidad del Pa=EDs Vasco (UPV/EHU) P.O. Box 644 E-48080 Bilbao (Bizkaia) SPAIN Phone: +34 946015992 Fax: +34 946013500 ------=_NextPart_000_0007_01C55486.756A51A0 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
Hi all,
 
In a job with LANL2DZ effective core = potential on W=20 atoms, the following warning is displayed in the output = file:
 
 **** WARNING Zero Coefficient = **** on atom=20 "            =   =20 W"
 angular momentum value: 0  standard basis set name: = "LANL2DZ=20 ECP"
 input line that generated warning:
  = 1049:  =20 0.18830000000          =       =20 0.       1.2580618000
 
There = are six=20 warnings like that, referring to lines 1049, 1053-57.
 
The job does not stop, but I would like = to know the=20 meaning of the messages.
 
Thank you very much for your = help
 
Pablo
 
-----------------------------------
Pablo=20 Vitoria Garcia
Dpto. Qu=EDmica Inorg=E1nica, Fac. = Ciencias
Universidad del=20 Pa=EDs Vasco (UPV/EHU)
P.O. Box 644
E-48080 Bilbao (Bizkaia)=20 SPAIN
 
Phone: +34 946015992
Fax: +34=20 946013500
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