From owner-nwchem-users@emsl.pnl.gov Fri Mar 17 06:28:35 2006 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 k2HESZ07023092 for ; Fri, 17 Mar 2006 06:28:35 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.12.10/8.12.10/Submit) id k2HESZJ5023091 for nwchem-users-outgoing-0915; Fri, 17 Mar 2006 06:28:35 -0800 (PST) Date: Fri, 17 Mar 2006 14:28:18 +0000 From: "Van Dam, HJJ (Huub)" Subject: RE: [NWCHEM] a simple output that has a problem To: george kapsomenos Cc: nwchem-users@emsl.pnl.gov Message-id: <77673C9ECE12AB4791B5AC0A7BF40C8F025A967F@exchange02.fed.cclrc.ac.uk> MIME-version: 1.0 X-MIMEOLE: Produced By Microsoft MimeOLE V6.00.3790.326 Content-type: multipart/mixed; boundary="----_=_NextPart_001_01C649CF.0947768A" Content-transfer-encoding: 7bit Importance: normal Thread-Topic: [NWCHEM] a simple output that has a problem thread-index: AcZJxh0uKMsN54RLSvSn4erJO38CgwACF6Tw Content-Class: urn:content-classes:message X-DL-MFrom: X-DL-Connect: X-MS-Has-Attach: yes X-MS-TNEF-Correlator: X-CCLRC-SPAM-report: 0.575 : HTML_40_50,HTML_FONTCOLOR_BLUE,HTML_MESSAGE X-Scanned-By: MIMEDefang 2.37 X-OriginalArrivalTime: 17 Mar 2006 14:28:19.0359 (UTC) FILETIME=[0987CAF0:01C649CF] Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk This is a multi-part message in MIME format. ------_=_NextPart_001_01C649CF.0947768A Content-Type: multipart/alternative; boundary="----_=_NextPart_002_01C649CF.0947768A" ------_=_NextPart_002_01C649CF.0947768A Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Hi George, =20 The problem is that the value of the variable is specified on the same line as the "variables" keyword. In you specify the variable on a line by itself it is fine. See the input file attached... =20 Best wishes, =20 Huub =20 =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D Huub van Dam (h.j.j.vandam@dl.ac.uk, +44-1925-603933) =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D =20 ________________________________ From: owner-nwchem-developers@emsl.pnl.gov [mailto:owner-nwchem-developers@emsl.pnl.gov] On Behalf Of george kapsomenos Sent: 17 March 2006 13:06 To: nwchem-users@emsl.pnl.gov Subject: [NWCHEM] a simple output that has a problem Dear nwchem-users, I will be glad to know the answer to a small problem related to zmatrix input. I include the output. Dr G. Kapsomenos ------_=_NextPart_002_01C649CF.0947768A Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Hi George,

The problem is that the value of the variable = is=20 specified on the same line as the "variables" keyword. In you specify = the=20 variable on a line by itself it is fine. See the input file=20 attached...

Best wishes,

Huub

=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
Huub van=20 Dam (h.j.j.vandam@dl.ac.uk,=20 +44-1925-603933)
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D

From: = owner-nwchem-developers@emsl.pnl.gov=20 [mailto:owner-nwchem-developers@emsl.pnl.gov] On Behalf Of george = kapsomenos
Sent: 17 March 2006 13:06
To:=20 nwchem-users@emsl.pnl.gov
Subject: [NWCHEM] a simple output = that has a=20 problem

Dear nwchem-users,

I will be glad to know the answer to a small problem = related=20 to zmatrix input. I include the output.

Dr G. Kapsomenos

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