From owner-chemistry@ccl.net Mon Jun 28 00:09:00 2010
From: "Jinsong Zhao jszhao _ yeah.net" <owner-chemistry * server.ccl.net>
To: CCL
Subject: CCL: Quadrupole moment in GAMESS
Message-Id: <-42206-100627201947-8259-1UidyRA/sBPQoQmJHSzGeA * server.ccl.net>
X-Original-From: Jinsong Zhao <jszhao{:}yeah.net>
Content-Transfer-Encoding: 7bit
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
Date: Mon, 28 Jun 2010 08:19:28 +0800
MIME-Version: 1.0


Sent to CCL by: Jinsong Zhao [jszhao!^!yeah.net]
Hi there,

This message should be posted to GAMESS group at google, but, I cannot 
access it now.

I take a simple single point calculation in GAMESS using the geometry 
> from Exploring Chemistry with Electronic Structure Methods, 2nd edtion, 
by Foresman and Frisch. And I got a different quadrupole moment.

The results in the book:
Quadrupole moment (Debye-Ang):
XX= -11.5395 YY= -11.3085 ZZ= -11.8963

The results in the GAMESS output:
         QXX         QYY         QZZ   (BUCKINGHAMS)
      0.205026   -0.136002   -0.069024

It seems that GAMESS give the traceless quadrupole moment, however, it 
still different with the book:
XX = 0.04193333  YY = 0.27293333 ZZ = -0.31486667

Does the difference make significance?

Another question associated with electronic moment in GAMESS:

If I include the IEMINT=2 in ELMOM group, then the job cannot run on two 
CPUs, but can run successful using 1 CPU. Is it a bug?

The GAMESS I used is WinGAMESS:

           ******************************************************
           *         GAMESS VERSION = 12 JAN 2009 (R5)          *
           *             FROM IOWA STATE UNIVERSITY             *
           * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
           *   M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA,   *
           *          K.A.NGUYEN, S.J.SU, T.L.WINDUS,           *
           *       TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY       *
           *         J.COMPUT.CHEM.  14, 1347-1363(1993)        *
           **************** 32 BIT LINUX VERSION ****************

The input file is given following:

  $CONTRL SCFTYP=RHF RUNTYP=ENERGY COORD=PRINAXIS $END
  $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
-$ELMOM IEMOM=2 IEMINT=2 $END
  $ELMOM IEMOM=2 $END
  $DATA
Formaldehyde Single Point
CNV 2

C     6.0      0.   0.   0.
O     8.0      0.  1.22  0.
H     1.0     .94  -.54  0.
H     1.0    -.94  -.54  0.
  $END

Any suggestions will be really appreciated.

Regards,
Jinsong
-- 
Jinsong Zhao, Ph.D.
College of Resources and Environment
Huazhong Agricultural University
Wuhan 430070, P.R. China
E-mail: jszhao:mail.hzau.edu.cn


From owner-chemistry@ccl.net Mon Jun 28 04:06:01 2010
From: "Jinsong Zhao jszhao===yeah.net" <owner-chemistry_+_server.ccl.net>
To: CCL
Subject: CCL: Geometry of Methane in ZMT format in GAMESS
Message-Id: <-42207-100628035936-20057-ZizFqZ3Ok+6bTy2GfJrhzQ_+_server.ccl.net>
X-Original-From: Jinsong Zhao <jszhao*yeah.net>
Content-Transfer-Encoding: 7bit
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
Date: Mon, 28 Jun 2010 15:59:20 +0800
MIME-Version: 1.0


Sent to CCL by: Jinsong Zhao [jszhao|-|yeah.net]
Hi there,

Is it possible to build the methane (TD symmetry) in ZMT format in 
GAMESS? I tried but failed.

First, I built the methane in Unique format, and test it using GAMESS 
single point calculation. Then, I convert the geometry to ZMT using 
MacMolPlt and test it again with GAMESS. however, GAMESS give the 
following error message:

  THE POINT GROUP OF THE MOLECULE IS TD
  THE ORDER OF THE PRINCIPAL AXIS IS     0

  YOUR FULLY SUBSTITUTED Z-MATRIX IS
  C
  H      1   1.0935000
  H      1   1.0935000  2  109.4712
  H      1   1.0935000  2  109.4712  3  120.0000  0
  H      1   1.0935000  2  109.4712  3 -120.0000  0

  THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2)
  IXX=     3.214   IYY=     3.214   IZZ=     3.214


  ERROR!
  YOUR CART/ZMT/ZMTMPC INPUT GENERATED   79 ATOMS,
  BUT ONLY    5 ATOMS WERE PRESENT IN YOUR $DATA.
  THIS MEANS THERE IS A MISTAKE IN YOUR COORDINATES,
  OR YOUR CHOICE OF GROUP.   ADIOS, MY FRIEND!!

  AFTER PRINCIPAL AXIS TRANSFORMATION, THE PROGRAM
  HAS CHOSEN THE FOLLOWING ATOMS AS BEING UNIQUE:
  C           6.0   -0.0000000700    0.0000000000    0.0000000000
  H           1.0    1.0934999300    0.0000000000    0.0000000000
  H           1.0   -0.3644996987    0.0000000000    1.0309618182
  H           1.0   -0.3644996987   -0.8928391249   -0.5154809091
  H           1.0   -0.3644996987    0.8928391249   -0.5154809091
  EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Mon Jun 28 15:45:32 2010


The input file is given below for your reference. Any suggestions will 
be really appreciated.

! Methan in Unique
  $CONTRL SCFTYP=RHF RUNTYP=ENERGY COORD=UNIQUE $END
  $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
  $DATA
Methane Single Point
TD

C     6.0    -0.00000     0.00000     0.00000
H     1.0     0.63133    -0.63133    -0.63133
  $END

! Methane in ZMT
  $CONTRL SCFTYP=RHF RUNTYP=ENERGY COORD=ZMT $END
  $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
  $DATA
Methane Single Point
TD

C
H   1    1.09350
H   1    1.09350  2 109.4712
H   1    1.09350  2 109.4712  3  120.0000
H   1    1.09350  2 109.4712  3 -120.0000
  $END


Regards,
Jinsong

-- 
Jinsong Zhao, Ph.D.
College of Resources and Environment
Huazhong Agricultural University
Wuhan 430070, P.R. China
E-mail: jszhao+/-yeah.net


From owner-chemistry@ccl.net Mon Jun 28 08:33:00 2010
From: "Jim Kress ccl_nospam]|[kressworks.com" <owner-chemistry[#]server.ccl.net>
To: CCL
Subject: CCL: Quadrupole moment in GAMESS
Message-Id: <-42208-100628083002-15620-XYVgB2RjeYZeuKEuwYdl4g[#]server.ccl.net>
X-Original-From: "Jim Kress" <ccl_nospam-#-kressworks.com>
Content-Language: en-us
Content-Transfer-Encoding: 7bit
Content-Type: text/plain;
	charset="us-ascii"
Date: Mon, 28 Jun 2010 08:29:41 -0400
MIME-Version: 1.0


Sent to CCL by: "Jim Kress" [ccl_nospam^^^kressworks.com]
Note: from the GAMESS documentation

	    The quadrupole and octupole tensors on the printout
          are formed according to the definition of Buckingham.
          Caution: only the first nonvanishing term in the multi-
          ipole charge expansion is independent of the coordinate
          origin chosen, which is normally the center of mass.

Did you use the same orientation and coordinates in each test calculation?
You must disable the annoying automatic re-orientation that can occur to be
sure you are comparing equivalent calculations.


Jim

-----Original Message-----
> From: owner-chemistry+ccl_nospam==kressworks.com_-_ccl.net
[mailto:owner-chemistry+ccl_nospam==kressworks.com_-_ccl.net] On Behalf Of
Jinsong Zhao jszhao _ yeah.net
Sent: Sunday, June 27, 2010 8:19 PM
To: Kress, Jim 
Subject: CCL: Quadrupole moment in GAMESS


Sent to CCL by: Jinsong Zhao [jszhao!^!yeah.net]
Hi there,

This message should be posted to GAMESS group at google, but, I cannot 
access it now.

I take a simple single point calculation in GAMESS using the geometry 
> from Exploring Chemistry with Electronic Structure Methods, 2nd edtion, 
by Foresman and Frisch. And I got a different quadrupole moment.

The results in the book:
Quadrupole moment (Debye-Ang):
XX= -11.5395 YY= -11.3085 ZZ= -11.8963

The results in the GAMESS output:
         QXX         QYY         QZZ   (BUCKINGHAMS)
      0.205026   -0.136002   -0.069024

It seems that GAMESS give the traceless quadrupole moment, however, it 
still different with the book:
XX = 0.04193333  YY = 0.27293333 ZZ = -0.31486667

Does the difference make significance?

Another question associated with electronic moment in GAMESS:

If I include the IEMINT=2 in ELMOM group, then the job cannot run on two 
CPUs, but can run successful using 1 CPU. Is it a bug?

The GAMESS I used is WinGAMESS:

           ******************************************************
           *         GAMESS VERSION = 12 JAN 2009 (R5)          *
           *             FROM IOWA STATE UNIVERSITY             *
           * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
           *   M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA,   *
           *          K.A.NGUYEN, S.J.SU, T.L.WINDUS,           *
           *       TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY       *
           *         J.COMPUT.CHEM.  14, 1347-1363(1993)        *
           **************** 32 BIT LINUX VERSION ****************

The input file is given following:

  $CONTRL SCFTYP=RHF RUNTYP=ENERGY COORD=PRINAXIS $END
  $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
-$ELMOM IEMOM=2 IEMINT=2 $END
  $ELMOM IEMOM=2 $END
  $DATA
Formaldehyde Single Point
CNV 2

C     6.0      0.   0.   0.
O     8.0      0.  1.22  0.
H     1.0     .94  -.54  0.
H     1.0    -.94  -.54  0.
  $END

Any suggestions will be really appreciated.

Regards,
Jinsong
-- 
Jinsong Zhao, Ph.D.
College of Resources and Environment
Huazhong Agricultural University
Wuhan 430070, P.R. China
E-mail: jszhao]*[mail.hzau.edu.cnhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt

From owner-chemistry@ccl.net Mon Jun 28 09:08:00 2010
From: "Wing Fai Lai wflai98*_*yahoo.com" <owner-chemistry.@.server.ccl.net>
To: CCL
Subject: CCL:G: Vibrational Spectroscopy of Polymer
Message-Id: <-42209-100628040723-24358-b1pUvKohaEuN4Nq+ymXzng.@.server.ccl.net>
X-Original-From: Wing Fai Lai <wflai98%x%yahoo.com>
Content-Type: multipart/alternative; boundary="0-512615507-1277712435=:94512"
Date: Mon, 28 Jun 2010 01:07:15 -0700 (PDT)
MIME-Version: 1.0


Sent to CCL by: Wing Fai Lai [wflai98^_^yahoo.com]
--0-512615507-1277712435=:94512
Content-Type: text/plain; charset=us-ascii

Dear List Member,

I'm now looking for method to calculate the vibrational frequency of cellulose mainly for Raman band assignment.  My previous experience was using Gaussian 03w to do small molecules but not polymer.  I wonder what methods and software can be used?  I'm also looking for reference paper in computation of polymer.  I'll use DFT to calculate the glucose monomer for some of vibration assignment.  Thank you.

Wing Fai



      
--0-512615507-1277712435=:94512
Content-Type: text/html; charset=us-ascii

<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:'times new roman', 'new york', times, serif;font-size:12pt"><div><font class="Apple-style-span" face="arial, helvetica, sans-serif" size="3"><span class="Apple-style-span" style="font-size: 13px;">Dear List Member,</span></font></div><div><font class="Apple-style-span" face="arial, helvetica, sans-serif" size="3"><span class="Apple-style-span" style="font-size: 13px;"><br></span></font></div><div><font class="Apple-style-span" face="arial, helvetica, sans-serif" size="3"><span class="Apple-style-span" style="font-size: 13px;">I'm now looking for method to calculate the vibrational frequency of cellulose mainly for Raman band assignment. &nbsp;My previous experience was using Gaussian 03w to do small molecules but not polymer. &nbsp;I wonder what methods and software can be used? &nbsp;I'm also looking for reference paper in computation of polymer.
 &nbsp;I'll use DFT to calculate the glucose monomer for some of vibration assignment. &nbsp;Thank you.</span></font></div><div><font class="Apple-style-span" face="arial, helvetica, sans-serif" size="3"><span class="Apple-style-span" style="font-size: 13px;"><br></span></font></div><div><font class="Apple-style-span" face="arial, helvetica, sans-serif" size="3"><span class="Apple-style-span" style="font-size: 13px;">Wing Fai</span></font></div><div><font class="Apple-style-span" face="arial, helvetica, sans-serif" size="3"><span class="Apple-style-span" style="font-size: 13px;"><br></span></font></div><div style="position:fixed"></div>


</div><br>

      </body></html>
--0-512615507-1277712435=:94512--


From owner-chemistry@ccl.net Mon Jun 28 09:42:00 2010
From: "Jim Kress ccl_nospam(!)kressworks.com" <owner-chemistry : server.ccl.net>
To: CCL
Subject: CCL: Geometry of Methane in ZMT format in GAMESS
Message-Id: <-42210-100628083219-20026-iuDx584H1PjfQPE3ZDf2wA : server.ccl.net>
X-Original-From: "Jim Kress" <ccl_nospam~~kressworks.com>
Content-Language: en-us
Content-Transfer-Encoding: 7bit
Content-Type: text/plain;
	charset="us-ascii"
Date: Mon, 28 Jun 2010 08:32:07 -0400
MIME-Version: 1.0


Sent to CCL by: "Jim Kress" [ccl_nospam : kressworks.com]
Center the Carbon at 0,0,0 and only include one H atom placed in its proper
position according to the orientation standard discussed in the GAMESS
documentation.  Since you specified Td symmetry, GAMESS will automatically
generate the other H atoms.

Jim

-----Original Message-----
> From: owner-chemistry+ccl_nospam==kressworks.com_+_ccl.net
[mailto:owner-chemistry+ccl_nospam==kressworks.com_+_ccl.net] On Behalf Of
Jinsong Zhao jszhao===yeah.net
Sent: Monday, June 28, 2010 3:59 AM
To: Kress, Jim 
Subject: CCL: Geometry of Methane in ZMT format in GAMESS


Sent to CCL by: Jinsong Zhao [jszhao|-|yeah.net]
Hi there,

Is it possible to build the methane (TD symmetry) in ZMT format in 
GAMESS? I tried but failed.

First, I built the methane in Unique format, and test it using GAMESS 
single point calculation. Then, I convert the geometry to ZMT using 
MacMolPlt and test it again with GAMESS. however, GAMESS give the 
following error message:

  THE POINT GROUP OF THE MOLECULE IS TD
  THE ORDER OF THE PRINCIPAL AXIS IS     0

  YOUR FULLY SUBSTITUTED Z-MATRIX IS
  C
  H      1   1.0935000
  H      1   1.0935000  2  109.4712
  H      1   1.0935000  2  109.4712  3  120.0000  0
  H      1   1.0935000  2  109.4712  3 -120.0000  0

  THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2)
  IXX=     3.214   IYY=     3.214   IZZ=     3.214


  ERROR!
  YOUR CART/ZMT/ZMTMPC INPUT GENERATED   79 ATOMS,
  BUT ONLY    5 ATOMS WERE PRESENT IN YOUR $DATA.
  THIS MEANS THERE IS A MISTAKE IN YOUR COORDINATES,
  OR YOUR CHOICE OF GROUP.   ADIOS, MY FRIEND!!

  AFTER PRINCIPAL AXIS TRANSFORMATION, THE PROGRAM
  HAS CHOSEN THE FOLLOWING ATOMS AS BEING UNIQUE:
  C           6.0   -0.0000000700    0.0000000000    0.0000000000
  H           1.0    1.0934999300    0.0000000000    0.0000000000
  H           1.0   -0.3644996987    0.0000000000    1.0309618182
  H           1.0   -0.3644996987   -0.8928391249   -0.5154809091
  H           1.0   -0.3644996987    0.8928391249   -0.5154809091
  EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Mon Jun 28 15:45:32 2010


The input file is given below for your reference. Any suggestions will 
be really appreciated.

! Methan in Unique
  $CONTRL SCFTYP=RHF RUNTYP=ENERGY COORD=UNIQUE $END
  $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
  $DATA
Methane Single Point
TD

C     6.0    -0.00000     0.00000     0.00000
H     1.0     0.63133    -0.63133    -0.63133
  $END

! Methane in ZMT
  $CONTRL SCFTYP=RHF RUNTYP=ENERGY COORD=ZMT $END
  $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
  $DATA
Methane Single Point
TD

C
H   1    1.09350
H   1    1.09350  2 109.4712
H   1    1.09350  2 109.4712  3  120.0000
H   1    1.09350  2 109.4712  3 -120.0000
  $END


Regards,
Jinsong

-- 
Jinsong Zhao, Ph.D.
College of Resources and Environment
Huazhong Agricultural University
Wuhan 430070, P.R. China
E-mail: jszhao:+:yeah.nethttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt

From owner-chemistry@ccl.net Mon Jun 28 11:36:00 2010
From: "Dr. Abhishek Mishra mishra_lu[-]hotmail.com" <owner-chemistry . server.ccl.net>
To: CCL
Subject: CCL:G: Vibrational Spectroscopy of Polymer
Message-Id: <-42211-100628101039-11022-Bx7LHZKrYplRh97PuYnusA . server.ccl.net>
X-Original-From: "Dr. Abhishek Mishra" <mishra_lu- -hotmail.com>
Content-Type: multipart/alternative;
	boundary="_e4f6c030-d8d2-4ea5-b8b6-78309d23c2ef_"
Date: Mon, 28 Jun 2010 09:10:31 -0500
MIME-Version: 1.0


Sent to CCL by: "Dr. Abhishek Mishra" [mishra_lu]|[hotmail.com]
--_e4f6c030-d8d2-4ea5-b8b6-78309d23c2ef_
Content-Type: text/plain; charset="iso-8859-1"
Content-Transfer-Encoding: quoted-printable


Dear Wing Fai=2C

I am working on vibrational spectroscopy of polymers and you can look at my=
 research papers=2C


       J. Phys. Chem. B=2C 113 =2C 44=2C 14629-14639 (2009) Abhishek Kumar =
Mishra* and Poonam Tandon

      J. Phys. Chem. B =2C 113=2C
9702-9709 (2009)  Abhishek Kumar Mishra* and Poonam Tandon        =20



Polymer Journal=2C Japan=2C
40=2C No. 6=2C503-512=2C (2008).
    Macromolecular Symposia=2C 265=2C
111-123(2008)=20


   Indian Journal of Biochem. and  Biophys. 44=2C240-246 (2007)
Journal
of Macromol. Sci.Part B: Phys.46=2C
899-914 (2007)




     Polymer
Journal =2CJapan=2C Vol. 39=2C No. 4=2C pp-359-368 (2007)=20



If you need any kind of help=2C please feel free to mail me at mishra_lu+/-ho=
tmail.com.

thanks=2C
-----------------------------------
Dr. Abhishek Kumar Mishra

Post Doctoral Research Associate
Department of Chemistry
Texas A&M University
College Station=2C TX 77843-3012





> From: owner-chemistry+/-ccl.net
To: mishra_lu+/-hotmail.com
Subject: CCL:G: Vibrational Spectroscopy of Polymer
Date: Mon=2C 28 Jun 2010 01:07:15 -0700



Dear List Member=2C
I'm now looking for method to calculate the vibrational frequency of cellul=
ose mainly for Raman band assignment.  My previous experience was using Gau=
ssian 03w to do small molecules but not polymer.  I wonder what methods and=
 software can be used?  I'm also looking for reference paper in computation=
 of polymer.
  I'll use DFT to calculate the glucose monomer for some of vibration assig=
nment.  Thank you.
Wing Fai




 		 	   		 =20
_________________________________________________________________
The New Busy is not the old busy. Search=2C chat and e-mail from your inbox=
.
http://www.windowslive.com/campaign/thenewbusy?ocid=3DPID28326::T:WLMTAGL:O=
N:WL:en-US:WM_HMP:042010_3=

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<![endif]--><i style=3D""><span style=3D"font-size: 10pt=3B font-family: Ve=
rdana=3B" lang=3D"EN-GB">Polymer <st1:place w:st=3D"on"><st1:city w:st=3D"o=
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40=2C</span></i><span style=3D"font-size: 10pt=3B font-family: Verdana=3B" =
lang=3D"EN-GB"> <i style=3D"">No. 6=2C503-512=2C (2008).</i></span><br><i s=
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 lang=3D"EN-GB"> Symposia=2C <span style=3D"">265=2C
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<![endif]--><i style=3D""><span style=3D"font-size: 10pt=3B font-family: Ve=
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<![endif]--><i><span style=3D"font-size: 10pt=3B font-family: Verdana=3B" l=
ang=3D"EN-GB">Journal
of Macromol. Sci.Part B: Phys.</span></i><i style=3D""><span style=3D"font-=
size: 10pt=3B font-family: Verdana=3B" lang=3D"FR">46</span><span style=3D"=
font-size: 10pt=3B font-family: Verdana=3B" lang=3D"FR">=2C
899-914 (</span><span style=3D"font-size: 10pt=3B font-family: Verdana=3B" =
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<p class=3D"MsoNormal" style=3D"margin-left: 18pt=3B text-align: justify=3B=
 line-height: 150%=3B"><i style=3D""><span style=3D"" lang=3D"PT-BR"><span =
style=3D"">&nbsp=3B&nbsp=3B&nbsp=3B&nbsp=3B </span></span><span lang=3D"EN-=
GB">Polymer
<st1:place w:st=3D"on"><st1:city w:st=3D"on">Journal</st1:city> =2C<st1:cou=
ntry-region w:st=3D"on">Japan</st1:country-region></st1:place>=2C Vol.</spa=
n></i><span lang=3D"EN-GB"> <i style=3D"">39=2C No. 4=2C pp-359-368 (2007) =
<o:p></o:p></i></span></p>

<br><br>If you need any kind of help=2C please feel free to mail me at mish=
ra_lu+/-hotmail.com.<br><br>thanks=2C<br><strong><font style=3D"" face=3D"Ari=
al">-----------------------------------<br>Dr. Abhishek Kumar Mishra</font>=
</strong><br>
<strong><font style=3D"" face=3D"Arial">Post Doctoral Research Associate<br=
>Department of Chemistry<br>Texas A&amp=3BM University<br>College Station=
=2C TX 77843-3012<br></font></strong><br><br><br><br><br><hr id=3D"stopSpel=
ling">From: owner-chemistry+/-ccl.net<br>To: mishra_lu+/-hotmail.com<br>Subject=
: CCL:G: Vibrational Spectroscopy of Polymer<br>Date: Mon=2C 28 Jun 2010 01=
:07:15 -0700<br><br>

<style>
.ExternalClass DIV
{=3B}
</style><div style=3D"font-family: 'times new roman'=2C'new york'=2Ctimes=
=2Cserif=3B font-size: 12pt=3B"><div><font class=3D"ecxApple-style-span" si=
ze=3D"3" face=3D"arial=2C helvetica=2C sans-serif"><span class=3D"ecxApple-=
style-span" style=3D"font-size: 13px=3B">Dear List Member=2C</span></font><=
/div><div><font class=3D"ecxApple-style-span" size=3D"3" face=3D"arial=2C h=
elvetica=2C sans-serif"><span class=3D"ecxApple-style-span" style=3D"font-s=
ize: 13px=3B"><br></span></font></div><div><font class=3D"ecxApple-style-sp=
an" size=3D"3" face=3D"arial=2C helvetica=2C sans-serif"><span class=3D"ecx=
Apple-style-span" style=3D"font-size: 13px=3B">I'm now looking for method t=
o calculate the vibrational frequency of cellulose mainly for Raman band as=
signment. &nbsp=3BMy previous experience was using Gaussian 03w to do small=
 molecules but not polymer. &nbsp=3BI wonder what methods and software can =
be used? &nbsp=3BI'm also looking for reference paper in computation of pol=
ymer.
 &nbsp=3BI'll use DFT to calculate the glucose monomer for some of vibratio=
n assignment. &nbsp=3BThank you.</span></font></div><div><font class=3D"ecx=
Apple-style-span" size=3D"3" face=3D"arial=2C helvetica=2C sans-serif"><spa=
n class=3D"ecxApple-style-span" style=3D"font-size: 13px=3B"><br></span></f=
ont></div><div><font class=3D"ecxApple-style-span" size=3D"3" face=3D"arial=
=2C helvetica=2C sans-serif"><span class=3D"ecxApple-style-span" style=3D"f=
ont-size: 13px=3B">Wing Fai</span></font></div><div><font class=3D"ecxApple=
-style-span" size=3D"3" face=3D"arial=2C helvetica=2C sans-serif"><span cla=
ss=3D"ecxApple-style-span" style=3D"font-size: 13px=3B"><br></span></font><=
/div><div style=3D""></div>


</div><br> 		 	   		  <br /><hr />The New Busy is not the old busy. Search=
=2C chat and e-mail from your inbox. <a href=3D'http://www.windowslive.com/=
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From owner-chemistry@ccl.net Mon Jun 28 17:54:01 2010
From: "Carlos Alberto Ortega Zu iga caoz96]|[yahoo.es" <owner-chemistry|*|server.ccl.net>
To: CCL
Subject: CCL:G: In what operating system Gaussian works faster?
Message-Id: <-42212-100628175106-6896-ZYTHldgG3BcBP2czlrZ18Q|*|server.ccl.net>
X-Original-From: "Carlos Alberto Ortega Zu  iga" <caoz96-$-yahoo.es>
Date: Mon, 28 Jun 2010 17:51:05 -0400


Sent to CCL by: "Carlos Alberto Ortega Zu  iga" [caoz96%%yahoo.es]
Dear CCL users,

I have a doubt, and i know that you can help me in this, for this reason i ask you.

I would like to know under what operative system gaussian works better, linux, windows, mac?
What features must have the computer to make it work faster?

I use Linux Red Hat, in Dell precision with 2 processors, but there are a Mac with 1 processor faster. Can Gaussian be faster in this Mac?

Thanks for your reply!!!


From owner-chemistry@ccl.net Mon Jun 28 21:25:00 2010
From: "Jinsong Zhao jszhao__yeah.net" <owner-chemistry(a)server.ccl.net>
To: CCL
Subject: CCL: Geometry of Methane in ZMT format in GAMESS
Message-Id: <-42213-100628211938-18889-ev2HMXo8REvZ2fFoe0GeTw(a)server.ccl.net>
X-Original-From: Jinsong Zhao <jszhao~~yeah.net>
Content-Transfer-Encoding: 7bit
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
Date: Tue, 29 Jun 2010 09:19:27 +0800
MIME-Version: 1.0


Sent to CCL by: Jinsong Zhao [jszhao!A!yeah.net]
On 2010-6-28 20:32, Jim Kress ccl_nospam(!)kressworks.com wrote:
>
> Sent to CCL by: "Jim Kress" [ccl_nospam : kressworks.com]
> Center the Carbon at 0,0,0 and only include one H atom placed in its proper
> position according to the orientation standard discussed in the GAMESS
> documentation.  Since you specified Td symmetry, GAMESS will automatically
> generate the other H atoms.
>
> Jim
>

Thank you very much for replying.

According to the GAMESS documentation (input.doc), "the choices 
PRINAXIS, ZMT, ZMTMPC require input of all atoms in the molecule." 
Maybe, I should not try to define the methane geometry in ZMT format.

Regards,
Jinsong

> -----Original Message-----
>> From: owner-chemistry+ccl_nospam==kressworks.com|-|ccl.net
> [mailto:owner-chemistry+ccl_nospam==kressworks.com|-|ccl.net] On Behalf Of
> Jinsong Zhao jszhao===yeah.net
> Sent: Monday, June 28, 2010 3:59 AM
> To: Kress, Jim
> Subject: CCL: Geometry of Methane in ZMT format in GAMESS
>
>
> Sent to CCL by: Jinsong Zhao [jszhao|-|yeah.net]
> Hi there,
>
> Is it possible to build the methane (TD symmetry) in ZMT format in
> GAMESS? I tried but failed.
>
> First, I built the methane in Unique format, and test it using GAMESS
> single point calculation. Then, I convert the geometry to ZMT using
> MacMolPlt and test it again with GAMESS. however, GAMESS give the
> following error message:
>
>    THE POINT GROUP OF THE MOLECULE IS TD
>    THE ORDER OF THE PRINCIPAL AXIS IS     0
>
>    YOUR FULLY SUBSTITUTED Z-MATRIX IS
>    C
>    H      1   1.0935000
>    H      1   1.0935000  2  109.4712
>    H      1   1.0935000  2  109.4712  3  120.0000  0
>    H      1   1.0935000  2  109.4712  3 -120.0000  0
>
>    THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2)
>    IXX=     3.214   IYY=     3.214   IZZ=     3.214
>
>
>    ERROR!
>    YOUR CART/ZMT/ZMTMPC INPUT GENERATED   79 ATOMS,
>    BUT ONLY    5 ATOMS WERE PRESENT IN YOUR $DATA.
>    THIS MEANS THERE IS A MISTAKE IN YOUR COORDINATES,
>    OR YOUR CHOICE OF GROUP.   ADIOS, MY FRIEND!!
>
>    AFTER PRINCIPAL AXIS TRANSFORMATION, THE PROGRAM
>    HAS CHOSEN THE FOLLOWING ATOMS AS BEING UNIQUE:
>    C           6.0   -0.0000000700    0.0000000000    0.0000000000
>    H           1.0    1.0934999300    0.0000000000    0.0000000000
>    H           1.0   -0.3644996987    0.0000000000    1.0309618182
>    H           1.0   -0.3644996987   -0.8928391249   -0.5154809091
>    H           1.0   -0.3644996987    0.8928391249   -0.5154809091
>    EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Mon Jun 28 15:45:32 2010
>
>
> The input file is given below for your reference. Any suggestions will
> be really appreciated.
>
> ! Methan in Unique
>    $CONTRL SCFTYP=RHF RUNTYP=ENERGY COORD=UNIQUE $END
>    $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
>    $DATA
> Methane Single Point
> TD
>
> C     6.0    -0.00000     0.00000     0.00000
> H     1.0     0.63133    -0.63133    -0.63133
>    $END
>
> ! Methane in ZMT
>    $CONTRL SCFTYP=RHF RUNTYP=ENERGY COORD=ZMT $END
>    $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
>    $DATA
> Methane Single Point
> TD
>
> C
> H   1    1.09350
> H   1    1.09350  2 109.4712
> H   1    1.09350  2 109.4712  3  120.0000
> H   1    1.09350  2 109.4712  3 -120.0000
>    $END
>
>
> Regards,
> Jinsong
>


From owner-chemistry@ccl.net Mon Jun 28 22:00:00 2010
From: "Jinsong Zhao jszhao|yeah.net" <owner-chemistry[]server.ccl.net>
To: CCL
Subject: CCL: Quadrupole moment in GAMESS
Message-Id: <-42214-100628214553-30792-YXTZpTquWN8nmlvJpV/kZw[]server.ccl.net>
X-Original-From: Jinsong Zhao <jszhao ~~ yeah.net>
Content-Transfer-Encoding: 7bit
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
Date: Tue, 29 Jun 2010 09:45:43 +0800
MIME-Version: 1.0


Sent to CCL by: Jinsong Zhao [jszhao*yeah.net]
On 2010-6-28 20:29, Jim Kress ccl_nospam]|[kressworks.com wrote:
>
> Sent to CCL by: "Jim Kress" [ccl_nospam^^^kressworks.com]
> Note: from the GAMESS documentation
>
> 	    The quadrupole and octupole tensors on the printout
>            are formed according to the definition of Buckingham.
>            Caution: only the first nonvanishing term in the multi-
>            ipole charge expansion is independent of the coordinate
>            origin chosen, which is normally the center of mass.
>
> Did you use the same orientation and coordinates in each test calculation?
> You must disable the annoying automatic re-orientation that can occur to be
> sure you are comparing equivalent calculations.
>
>
> Jim
>
Thank you very much for reply.

I read the manual, however, it cannot interpret the difference.

This time, I use the Unique coordinate in the input file with a same 
orient as in the book. The results is same with the previous one.
The input file is in below:

  $CONTRL SCFTYP=RHF RUNTYP=ENERGY COORD=UNIQUE $END
  $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
  $ELMOM IEMOM=2 $END
  $DATA
Formaldehyde Single Point
CNV 2

C     6.0     0.00000     0.00000    -0.54250
O     8.0     0.00000     0.00000     0.67750
H     1.0     0.00000    -0.94000    -1.08250
  $END

regards,
Jinsong

> -----Original Message-----
>> From: owner-chemistry+ccl_nospam==kressworks.com_._ccl.net
> [mailto:owner-chemistry+ccl_nospam==kressworks.com_._ccl.net] On Behalf Of
> Jinsong Zhao jszhao _ yeah.net
> Sent: Sunday, June 27, 2010 8:19 PM
> To: Kress, Jim
> Subject: CCL: Quadrupole moment in GAMESS
>
>
> Sent to CCL by: Jinsong Zhao [jszhao!^!yeah.net]
> Hi there,
>
> This message should be posted to GAMESS group at google, but, I cannot
> access it now.
>
> I take a simple single point calculation in GAMESS using the geometry
>> from Exploring Chemistry with Electronic Structure Methods, 2nd edtion,
> by Foresman and Frisch. And I got a different quadrupole moment.
>
> The results in the book:
> Quadrupole moment (Debye-Ang):
> XX= -11.5395 YY= -11.3085 ZZ= -11.8963
>
> The results in the GAMESS output:
>           QXX         QYY         QZZ   (BUCKINGHAMS)
>        0.205026   -0.136002   -0.069024
>
> It seems that GAMESS give the traceless quadrupole moment, however, it
> still different with the book:
> XX = 0.04193333  YY = 0.27293333 ZZ = -0.31486667
>
> Does the difference make significance?
>
> Another question associated with electronic moment in GAMESS:
>
> If I include the IEMINT=2 in ELMOM group, then the job cannot run on two
> CPUs, but can run successful using 1 CPU. Is it a bug?
>
> The GAMESS I used is WinGAMESS:
>
>             ******************************************************
>             *         GAMESS VERSION = 12 JAN 2009 (R5)          *
>             *             FROM IOWA STATE UNIVERSITY             *
>             * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
>             *   M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA,   *
>             *          K.A.NGUYEN, S.J.SU, T.L.WINDUS,           *
>             *       TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY       *
>             *         J.COMPUT.CHEM.  14, 1347-1363(1993)        *
>             **************** 32 BIT LINUX VERSION ****************
>
> The input file is given following:
>
>    $CONTRL SCFTYP=RHF RUNTYP=ENERGY COORD=PRINAXIS $END
>    $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
> -$ELMOM IEMOM=2 IEMINT=2 $END
>    $ELMOM IEMOM=2 $END
>    $DATA
> Formaldehyde Single Point
> CNV 2
>
> C     6.0      0.   0.   0.
> O     8.0      0.  1.22  0.
> H     1.0     .94  -.54  0.
> H     1.0    -.94  -.54  0.
>    $END
>
> Any suggestions will be really appreciated.
>
> Regards,
> Jinsong