From chemistry-request@ccl.net Fri Apr 15 04:07:38 2005
Received: from server.ccl.net (ccl [127.0.0.1])
	by server.ccl.net (8.13.1/8.13.1) with ESMTP id j3F87bUi016197
	for <chemistry [a] ccl.net>; Fri, 15 Apr 2005 04:07:37 -0400
Received: (from apache@localhost)
	by server.ccl.net (8.13.1/8.13.1/Submit) id j3F87bWF016196
	for chemistry [a] ccl.net; Fri, 15 Apr 2005 04:07:37 -0400
Date: Fri, 15 Apr 2005 04:07:37 -0400
Message-Id: <200504150807.j3F87bWF016196 [a] server.ccl.net>
X-Authentication-Warning: server.ccl.net: apache set sender to chemistry-request [a] ccl.net using -f
From: "Dr.Andy, , Flower" <aflower [a] cambridge.org>
To: chemistry [a] ccl.net
X-Web-Message-Number: 050415040651-15836
Subject: W:New Book from Cambridge University Press
X-Spam-Status: No, score=-2.8 required=5.0 tests=ALL_TRUSTED autolearn=failed 
	version=3.0.1
X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net

List members may be interested in the following new book from Cambridge University Press.

Valency and Bonding
Frank Weinhold and Clark Landis

A graduate level text presenting the first comprehensive overview of modern chemical valency and bonding theory, directly based on current ab-initio computational techniques.

More information is available at www.cambridge.org/0521538521

Yours sincerely,

Andy Flower
aflower [a] cambridge.org


From chemistry-request@ccl.net Fri Apr 15 07:01:33 2005
Received: from web15810.mail.cnb.yahoo.com (web15810.mail.cnb.yahoo.com [202.165.102.90])
	by server.ccl.net (8.13.1/8.13.1) with SMTP id j3FB1LCU025110
	for <chemistry !v! ccl.net>; Fri, 15 Apr 2005 07:01:23 -0400
Message-ID: <20050415095946.49736.qmail !v! web15810.mail.cnb.yahoo.com>
Received: from [218.94.142.9] by web15810.mail.cnb.yahoo.com via HTTP; Fri, 15 Apr 2005 17:59:46 CST
Date: Fri, 15 Apr 2005 17:59:46 +0800 (CST)
From: =?gb2312?q?=C1=F5=20=B4=BA=B8=F9?= <cgliu10 !v! yahoo.com.cn>
Subject: Semiempirical calculations using Gaussian 03
To: chemistry !v! ccl.net
MIME-Version: 1.0
Content-Type: text/plain; charset=gb2312
Content-Transfer-Encoding: 8bit
X-Spam-Status: No, score=0.9 required=5.0 tests=DNS_FROM_RFC_ABUSE,
	FROM_ENDS_IN_NUMS autolearn=no version=3.0.1
X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net

Dear all,

I have some problem in running big PM3 jobs using g03.

The system is composed of 96 nonhydrogen elements(C H
O N). Error messages is generated in Link 601 as
attached to the end of this email.

Would you help me to solve this problem.

Thanks in advance.

Chungen
==========================================
  FileIO operation on non-existent file.
FileIO: IOper= 2 IFilNo(1)=  -516 Len=       96141
IPos=           0 Q=       1143916456


 dumping /fiocom/, unit = 1 NFiles =    57 SizExt =   
524288 WInBlk =       512
                   defal = T LstWrd =     4830208
FType=2 FMxFil=10000

 Number           0          0          0          0  
       0        501        502        503
 Base       1327616    4210688    3921920    1323520  
 4690432     303104     310784     385536
 End        1397248    4305920    4114432    1324544  
 4830208     304104     332834     386287
 End1       1397248    4305920    4114432    1324544  
 4830208     304128     333312     386560
 Wr Pntr    1327104    4210688    3825664    1323521  
 4690432     303104     310784     385536
 Rd Pntr    1327104    4210688    3825664    1323521  
 4690432     303104     330834     385536
 Length       69632      95232     192512       1024  
  139776       1000      22050        751
=======================================


_________________________________________________________
Do You Yahoo!?
150MrGzMP37h?qKQ#,4xDz43HkRt@V5nLC
http://music.yisou.com/
C !v! E.CwPGS&SP>!SP#,KQ1iC@M<!"Q^M<:M?aM<
http://image.yisou.com
1G>MJG1000UW#,QE;"5gSJWTVz@)H]#!
http://cn.rd.yahoo.com/mail_cn/tag/1g/*http://cn.mail.yahoo.com/event/mail_1g/


From chemistry-request@ccl.net Fri Apr 15 11:32:42 2005
Received: from server.ccl.net (ccl [127.0.0.1])
	by server.ccl.net (8.13.1/8.13.1) with ESMTP id j3FFWfd7008151
	for <chemistry %x% ccl.net>; Fri, 15 Apr 2005 11:32:41 -0400
Received: (from apache@localhost)
	by server.ccl.net (8.13.1/8.13.1/Submit) id j3FFWfc4008150
	for chemistry %x% ccl.net; Fri, 15 Apr 2005 11:32:41 -0400
Date: Fri, 15 Apr 2005 11:32:41 -0400
Message-Id: <200504151532.j3FFWfc4008150 %x% server.ccl.net>
X-Authentication-Warning: server.ccl.net: apache set sender to chemistry-request %x% ccl.net using -f
From: "dipankar, , roy" <dipankarroy %x% iitb.ac.in>
To: chemistry %x% ccl.net
X-Web-Message-Number: 050415113140-8118
Subject: W:AIMPAC Installation
X-Spam-Status: No, score=-2.8 required=5.0 tests=ALL_TRUSTED autolearn=failed 
	version=3.0.1
X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net

Hi,
  I'd tried to install AIMPACK in pc running on RedHat Linux 9. But failed. PGPLOT installation is OK. and running compilation script in generating only contorpg. 
Any suggestion will be appreciated.
Thanks in advance

Dipankar Roy
***********************************************
   Dipankar Roy
   Indian Institute of Technology, Bombay
   India - 400076
***********************************************



From chemistry-request@ccl.net Fri Apr 15 12:13:19 2005
Received: from etsuex1.etsu.edu (etsuex1.etsu.edu [151.141.8.103])
	by server.ccl.net (8.13.1/8.13.1) with ESMTP id j3FGDHgl009683
	for <chemistry :: ccl.net>; Fri, 15 Apr 2005 12:13:17 -0400
X-MimeOLE: Produced By Microsoft Exchange V6.5.7226.0
Content-class: urn:content-classes:message
MIME-Version: 1.0
Content-Type: multipart/alternative;
	boundary="----_=_NextPart_001_01C541CD.5950C24B"
Subject: PCM OPT question
Date: Fri, 15 Apr 2005 11:11:06 -0400
Message-ID: <C5FA5FEED6F0884E9EB90BB3C010F1EF17630978 :: etsuex1.etsu.edu>
X-MS-Has-Attach: 
X-MS-TNEF-Correlator: 
Thread-Topic: PCM OPT question
Thread-Index: AcVBzVkc+aPcZmU/SGmFhC+/HizIGg==
From: "Close, David M." <CLOSED :: mail.etsu.edu>
To: <chemistry :: ccl.net>
X-Spam-Status: No, score=0.0 required=5.0 tests=HTML_MESSAGE autolearn=failed 
	version=3.0.1
X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net

This is a multi-part message in MIME format.

------_=_NextPart_001_01C541CD.5950C24B
Content-Type: text/plain;
	charset="us-ascii"
Content-Transfer-Encoding: quoted-printable

  CCLers:

=20

  I am interested in optimizing a molecule in a PCM cavity.  I have no
problems in the gas phase with the following input for a G98
calculation:

=20

  #B3LYP/6-31++G(d,P) opt scf=3Dqc

=20

  I can then run this as a single point calculation in a PCM cavity as

=20

  #B3LYP/6-31++G(d,p) geom=3Dcheckpoint scrf(iefpcm, read) scf=3Dtight

=20

  However I cannot do an optimization with these keywords.  The solution
never converges.  I realized that I'm on a shallow PE surface when I was
doing

the gas phase calculations.  I found it helpful to use the quadatically
convergent procedure, scf=3Dqc.  However when I try this under the OPT =
in
the PCM cavity,

the molecule is not in a PCM cavity?  No error messages appear.  But
there are no calculations of the surrounding cavity.  The program thinks
it is doing a PCM calculation as it prints out the dipole moment and the
quadrupole moment, but these are all zeroes. =20

=20

  Does anyone have a way to work around this.

=20

  Thanks, Dave Close =20

=20

=20


------_=_NextPart_001_01C541CD.5950C24B
Content-Type: text/html;
	charset="us-ascii"
Content-Transfer-Encoding: quoted-printable

<html xmlns:o=3D"urn:schemas-microsoft-com:office:office" =
xmlns:w=3D"urn:schemas-microsoft-com:office:word" =
xmlns=3D"http://www.w3.org/TR/REC-html40">

<head>
<meta http-equiv=3DContent-Type content=3D"text/html; =
charset=3Dus-ascii">
<meta name=3DGenerator content=3D"Microsoft Word 11 (filtered medium)">
<style>
<!--
 /* Style Definitions */
 p.MsoNormal, li.MsoNormal, div.MsoNormal
	{margin:0in;
	margin-bottom:.0001pt;
	font-size:12.0pt;
	font-family:"Times New Roman";}
a:link, span.MsoHyperlink
	{color:blue;
	text-decoration:underline;}
a:visited, span.MsoHyperlinkFollowed
	{color:purple;
	text-decoration:underline;}
span.EmailStyle17
	{mso-style-type:personal-compose;
	font-family:Arial;
	color:windowtext;}
@page Section1
	{size:8.5in 11.0in;
	margin:1.0in 1.25in 1.0in 1.25in;}
div.Section1
	{page:Section1;}
-->
</style>

</head>

<body lang=3DEN-US link=3Dblue vlink=3Dpurple>

<div class=3DSection1>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;
font-family:Arial'>&nbsp;&nbsp;CCLers:<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;
font-family:Arial'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;
font-family:Arial'>&nbsp;&nbsp;I am interested in optimizing a molecule =
in a
PCM cavity.&nbsp; I have no problems in the gas phase with the following =
input for
a G98 calculation:<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;
font-family:Arial'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;
font-family:Arial'>&nbsp; #B3LYP/6-31++G(d,P) opt =
scf=3Dqc<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;
font-family:Arial'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;
font-family:Arial'>&nbsp; I can then run this as a single point =
calculation in
a PCM cavity as<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;
font-family:Arial'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;
font-family:Arial'>&nbsp; #B3LYP/6-31++G(d,p) geom=3Dcheckpoint =
scrf(iefpcm,
read) scf=3Dtight<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;
font-family:Arial'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;
font-family:Arial'>&nbsp; However I cannot do an optimization with these
keywords.&nbsp; The solution never converges.&nbsp; I realized that =
I&#8217;m
on a shallow PE surface when I was doing<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;
font-family:Arial'>the gas phase calculations.&nbsp; I found it helpful =
to use the
quadatically convergent procedure, scf=3Dqc.&nbsp; However when I try =
this under
the OPT in the PCM cavity,<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;
font-family:Arial'>the molecule is not in a PCM cavity?&nbsp; No error =
messages
appear.&nbsp; But there are no calculations of the surrounding =
cavity.&nbsp;
The program thinks it is doing a PCM calculation as it prints out the =
dipole
moment and the quadrupole moment, but these are all zeroes.&nbsp; =
<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;
font-family:Arial'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;
font-family:Arial'>&nbsp; Does anyone have a way to work around =
this.<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;
font-family:Arial'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;
font-family:Arial'>&nbsp; Thanks, Dave Close =
&nbsp;<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;
font-family:Arial'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;
font-family:Arial'>&nbsp;<o:p></o:p></span></font></p>

</div>

</body>

</html>

------_=_NextPart_001_01C541CD.5950C24B--