From owner-nwchem-users@emsl.pnl.gov Thu Jul 26 10:19:21 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 l6QHJJgX025859 for ; Thu, 26 Jul 2007 10:19:20 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id l6QHJJPO025857 for nwchem-users-outgoing-0915; Thu, 26 Jul 2007 10:19:19 -0700 (PDT) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-Possible-Spoof: True X-IronPort-AV: E=Sophos;i="4.16,584,1175497200"; d="scan'208,217";a="40962082" 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_01C7CFA9.18333AE4" Subject: RE: [NWCHEM] auto-z problem Date: Thu, 26 Jul 2007 10:19:13 -0700 Message-ID: <1692FA5FE0EBFD40B2B4097DAFEA887C0227FFBE@EMAIL02.pnl.gov> In-Reply-To: <200707241849.l6OIncMj003747@smtp-roam.Stanford.EDU> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: [NWCHEM] auto-z problem Thread-Index: AcfOI2Mv1Zd1kOuySriZxMwnhJEKzwBhQ5OQ References: <200707241849.l6OIncMj003747@smtp-roam.Stanford.EDU> From: "DeJong, Wibe A" To: "zyzhang" , Cc: X-OriginalArrivalTime: 26 Jul 2007 17:19:16.0522 (UTC) FILETIME=[182AA8A0:01C7CFA9] Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk This is a multi-part message in MIME format. ------_=_NextPart_001_01C7CFA9.18333AE4 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Hi Zhiyong, =20 You should be able to generate a geometry using a mix of cartesian and z-matrix definitions. In addition, using ZCOORD you should be able to add an internal coordinate (or adjust parameters) such that you get enough internals defined. Please take a look at the Users Manual to get the specifics. =20 Thanks, =20 Bert de Jong NWChem developer ________________________________ From: owner-nwchem-developers@emsl.pnl.gov [mailto:owner-nwchem-developers@emsl.pnl.gov] On Behalf Of zyzhang Sent: Tuesday, July 24, 2007 11:50 AM To: nwchem-users@emsl.pnl.gov Cc: nwchem-support@emsl.pnl.gov Subject: [NWCHEM] auto-z problem Hi All, =20 I have some problem with the auto-z. For my calculation, the auto-z failed. (See the end for the error message).=20 =20 Is there any way to get around this so that auto-z still works at this geometry? =20 =20 If that is not possible, is there a way to specify and generate a z-matrix for a subset of atoms?=20 =20 Thanks and regards,=20 Zhiyong=20 =20 auto-z ------ !! There are insufficient internal variables: expected 221 got 222 !! Either AUTOZ failed or your geometry has changed so much that the !! coordinates should be regenerated. =20 ------_=_NextPart_001_01C7CFA9.18333AE4 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable
Hi Zhiyong,
 
You should be able to generate a geometry using = a mix of=20 cartesian and z-matrix definitions.  In addition, using ZCOORD you = should=20 be able to add an internal coordinate (or adjust parameters) such that = you get=20 enough internals defined. Please take a look at the Users Manual to get = the=20 specifics.
 
Thanks,
 
Bert de Jong
NWChem developer

From: = owner-nwchem-developers@emsl.pnl.gov=20 [mailto:owner-nwchem-developers@emsl.pnl.gov] On Behalf Of=20 zyzhang
Sent: Tuesday, July 24, 2007 11:50 = AM
To:=20 nwchem-users@emsl.pnl.gov
Cc:=20 nwchem-support@emsl.pnl.gov
Subject: [NWCHEM] auto-z=20 problem

Hi = All,

 

I have some problem with = the auto-z.=20 For my calculation, the auto-z failed. (See the end for the error = message).=20

 

Is there any way to get = around this=20 so that auto-z still works at this geometry?=20   

 

If that is not possible, = is there a=20 way to specify and generate a z-matrix for a subset of atoms?=20

 

Thanks and regards,=20

Zhiyong=20

 

      =20 auto-z

         =20 ------

 !! There are = insufficient=20 internal variables: expected   221 got  =20 222

 !! Either AUTOZ = failed or your=20 geometry has changed so much that the

 !! coordinates = should be=20 regenerated.

 

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