From owner-nwchem-users@emsl.pnl.gov Wed Jun 30 16:28:23 2004
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 i5UNSMHQ024333
	for <nwchem-users-outgoing@odyssey.emsl.pnl.gov>; Wed, 30 Jun 2004 16:28:22 -0700 (PDT)
Received: (from majordom@localhost)
	by odyssey.emsl.pnl.gov (8.12.10/8.12.10/Submit) id i5UNSMft024332
	for nwchem-users-outgoing; Wed, 30 Jun 2004 16:28:22 -0700 (PDT)
Date: Wed, 30 Jun 2004 19:27:47 -0400
From: "Michael E. Green" <green@sci.ccny.cuny.edu>
Subject: Fwd: two questions ISSUE=522 PROJ=11
To: nwchem-users@emsl.pnl.gov
Message-id: <web-3354184@cgate.sci.ccny.cuny.edu>
MIME-version: 1.0
X-Mailer: CommuniGate Pro Web Mailer v.4.0.5
Content-type: multipart/mixed;
 boundary="_===3354184====cgate.sci.ccny.cuny.edu===_"
Sender: owner-nwchem-users@emsl.pnl.gov
Precedence: bulk

This is a multi-part MIME message

--_===3354184====cgate.sci.ccny.cuny.edu===_
Content-Type: text/plain; charset="ISO-8859-1"; format="flowed"
Content-Transfer-Encoding: 8bit

   --- the forwarded message follows ---

--_===3354184====cgate.sci.ccny.cuny.edu===_
Content-Type: message/rfc822

From: "Michael E. Green" <green@sci.ccny.cuny.edu>
Subject: Fwd: two questions ISSUE=522 PROJ=11
To: nwchem-users@emsl.pnl.gov
X-Mailer: CommuniGate Pro Web Mailer v.4.0.5
Date: Tue, 29 Jun 2004 21:55:54 -0400
Message-ID: <web-3349523@cgate.sci.ccny.cuny.edu>
MIME-Version: 1.0
Content-Type: multipart/mixed; boundary="_===3349523====cgate.sci.ccny.cuny.edu===_"

This is a multi-part MIME message

--_===3349523====cgate.sci.ccny.cuny.edu===_
Content-Type: text/plain; charset="ISO-8859-1"; format="flowed"
Content-Transfer-Encoding: 8bit

Following the advice in the message below, I am forwarding 
these questions.
                 Michael E. Green
                 City College of New York

   --- the forwarded message follows ---

--_===3349523====cgate.sci.ccny.cuny.edu===_
Content-Type: message/rfc822

Return-Path: <fp-admin@emsl.pnl.gov>
Received: from atlas.pnl.gov ([130.20.248.194] verified)
  by cgate.sci.ccny.cuny.edu (CommuniGate Pro SMTP 4.0.5)
  with SMTP id 3349097 for green@sci.ccny.cuny.edu; Tue, 29 Jun 2004 19:39:01 -0400
Received: from emailfilter2.pnl.gov (emailfilter2.pnl.gov [130.20.248.24])
 by pnl.gov (PMDF V6.2-X17 #30796) with ESMTP id <0I03009CTGD1G5@pnl.gov> for
 green@sci.ccny.cuny.edu; Tue, 29 Jun 2004 16:39:01 -0700 (PDT)
Received: from europa.pnl.gov (Not Verified[130.20.248.195])
 by emailfilter2.pnl.gov with NetIQ MailMarshal (v5.5.6.6)
	id <BB0081b553>; Tue, 29 Jun 2004 16:39:01 -0700
Received: from footprints.pnl.gov ([130.20.248.105])
 by pnl.gov (PMDF V6.2-X17 #30796) with ESMTP id <0I03001BBGD0Q3@pnl.gov> for
 green@sci.ccny.cuny.edu; Tue, 29 Jun 2004 16:39:00 -0700 (PDT)
Received: (from root@localhost)	by footprints.pnl.gov (8.12.9+Sun/8.12.9)
 id i5TNd0SU005516; Tue, 29 Jun 2004 16:39:00 -0700 (PDT)
Date: Tue, 29 Jun 2004 16:38 -0700
From: MSCF Scientific Consulting <mscf-consulting@emsl.pnl.gov>
Subject: two questions ISSUE=522 PROJ=11
To: green@sci.ccny.cuny.edu
Reply-to: mscf-consulting@emsl.pnl.gov
Message-id: <200406292339.i5TNd0SU005516@footprints.pnl.gov>

When replying, type your text above this line.
----------------------------------------------
Notification of Issue Change

Status: Open

Description:

Entered on 06/29/2004 at 16:38:48 by Bert de Jong:
Dear Michael,

I would urge you to send these specific NWChem user questions to the nwchem-users@emsl.pnl.gov .

With kind regards,

Bert de Jong
MSCF VISUS

Entered on 06/29/2004 at 07:33:06 by green@sci.ccny.cuny.edu:
Hi,
    I have two questions:
     1) I have just gotten my first long calculation to 
converge, using nw-chem to optimize a system with 166 
atoms. Some of the atoms were frozen. I noticed that in 
cases where I extended the number of iterations, using 
Maxiter, the later Steps tended to go further away from 
convergence. I wound up using the geometry from Steps 
between 10 and 20 (and, for the penultimate round, less 
than 10). The calculation converged in about three cycles 
this way. I assume the reason this worked better than 
going on to an equivalent number of cycles with a high 
value of Maxiter is that the Hessian is recalculated (I 
changed the file name, to force a complete start, not a 
restart; also, the PERMANENT_DIR line worked two or three 
times, and then, for no reason I can figure out, it gave 
an error; however, at that point, I wasn't using it any 
more, anyway, so I removed it.) QUESTION: Is there any way 
to write a script that starts the calculation over, or is 
there any way to force recalculation of the Hessian every 
ten or so iterations? (or am I wrong as to the reason the 
calculation seemed to do so much better?)  
      2) The calculation was done at scf/3-21G* level. I 
would like to do the central part at B3LYP/6-311G**, or 
possibly B3LYP/6-311++G**, level (perhaps 20-25 atoms), 
the rest remaining at 3-21G*. Can ONIOM be used with set 
geometry:actlist? (This question doesn't seem to be 
answered in the manual.) If so, would it be the same as 
the way I have been using it so far, or would it have to 
be specified separately for fixed atoms, and for atoms in 
the different ONIOM layers?

      Thanks for your help.
           Michael Green
           City College of New York

--_===3349523====cgate.sci.ccny.cuny.edu===_--

--_===3354184====cgate.sci.ccny.cuny.edu===_--