From owner-chemistry@ccl.net Thu Sep  1 07:40:01 2011
From: "Ravi Kumar Venkatraman ravi.ipc.iisc_-_gmail.com" <owner-chemistry,+,server.ccl.net>
To: CCL
Subject: CCL: Resonance Raman in g09
Message-Id: <-45364-110901072026-29934-OenTPwSdQbDjvZ4Tm3BsSQ,+,server.ccl.net>
X-Original-From: Ravi Kumar Venkatraman <ravi.ipc.iisc{}gmail.com>
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Date: Thu, 1 Sep 2011 16:50:18 +0530
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Sent to CCL by: Ravi Kumar Venkatraman [ravi.ipc.iisc .. gmail.com]
--0016362843400134c704abdf6e1c
Content-Type: text/plain; charset=ISO-8859-1

Dear all,
             could anybody tell me how to get resonance raman spectra of a
molecule using g09

Thank you.

With regards,
Ravi Kumar V

--0016362843400134c704abdf6e1c
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable

Dear all,<br>=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 could anybody tell me how=
 to get resonance raman spectra of a molecule using g09<br><br>Thank you.<b=
r><br>With regards,<br>Ravi Kumar V<br><br><br><br><br><br><br><br><br><br>=
<br><br><br><br><br><br>
<br><br><br><br><br><br><br><br><br><br><br><br><br><br><br><br><br><br><br=
><br><br><br><br><br><br><br><br><br><br><br><br><br><br><br><br><br><br><b=
r><br><br><br><br><br><br><br><br><br>

--0016362843400134c704abdf6e1c--


From owner-chemistry@ccl.net Thu Sep  1 08:54:00 2011
From: "sonia boumendil bouson80(!)hotmail.com" <owner-chemistry:_:server.ccl.net>
To: CCL
Subject: CCL:G: ask for information
Message-Id: <-45365-110901074316-21026-ed08AOL+UMvUd2a7tvtIdQ:_:server.ccl.net>
X-Original-From: "sonia  boumendil" <bouson80|-|hotmail.com>
Date: Thu, 1 Sep 2011 07:43:13 -0400


Sent to CCL by: "sonia  boumendil" [bouson80[]hotmail.com]
Dears , 
I have always this error in the end of my calcul


# opt=(restart,z-matrix) b3lyp/6-31g(d) geom=connectivity


---
----
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=-39793.3912 YYYY= -2092.7449 ZZZZ= -1708.2159 XXXY=   101.9992
 XXXZ=   696.0057 YYYX=   -17.2184 YYYZ=    26.2306 ZZZX=  -178.7866
 ZZZY=   -38.2662 XXYY= -4641.8669 XXZZ= -4605.4276 YYZZ=  -630.8215
 XXYZ=   -77.9584 YYXZ=    69.9934 ZZXY=    16.5817
 N-N= 3.649231647903D+03 E-N=-1.230803011196D+04  KE= 2.094010568430D+03


 I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS
 ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING.

                                    -- COLIN FLETCHER
 Error termination request processed by link 9999.
 Error termination via Lnk1e in C:\G03W\l9999.exe at Fri Aug 26 06:15:21 2011.
 Job cpu time:  0 days 19 hours 41 minutes 48.0 seconds.
 File lengths (MBytes):  RWF=    157 Int=      0 D2E=      0 Chk=     23 Scr=      1


From owner-chemistry@ccl.net Thu Sep  1 09:48:01 2011
From: "Johannes Hachmann jh]=[chemistry.harvard.edu" <owner-chemistry-x-server.ccl.net>
To: CCL
Subject: CCL: Configuration interaction and Feynman diagrams
Message-Id: <-45366-110901093841-30651-B1aFy3GvM+HGoN+8TLPWJQ-x-server.ccl.net>
X-Original-From: "Johannes Hachmann" <jh{:}chemistry.harvard.edu>
Content-Language: en-us
Content-Transfer-Encoding: 8bit
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	charset="utf-8"
Date: Thu, 1 Sep 2011 09:38:14 -0400
MIME-Version: 1.0


Sent to CCL by: "Johannes Hachmann" [jh-*-chemistry.harvard.edu]
Here are two more suggestions on diagrammatic approaches in quantum chemistry (very conveniently connected to 2nd quantization):


Algebraic and Diagrammatic Methods in Many-Fermion Theory, H.E. Harris, H.J. Monkhorst, D.L. Freeman, Oxford University Press, 1992

http://www.amazon.com/Algebraic-Diagrammatic-Methods-Many-Fermion-Theory/dp/0195061306/ref=sr_1_1?s=books&ie=UTF8&qid=1314883475&sr=1-1


Second Quantization-based Methods in Quantum Chemistry, P. Jorgensen, J. Simons, Academic Press, 1982.

http://www.amazon.com/Second-Quantization-based-Methods-Quantum-Chemistry/dp/0123902207/ref=sr_1_2?ie=UTF8&qid=1314883372&sr=8-2


They are unfortunately both out of print, so you'll have to find them 2nd hand - but it's worth it.


The Szabo/Ostlund is a good choice for a CI introduction - if you want to delve deeper into technical details you should check out 

Molecular Electronic-Structure Theory, T. Helgaker, P. Jorgensen, J. Olsen, Wiley, 2000.

http://www.amazon.com/Molecular-Electronic-Structure-Theory-Trygve-Helgaker/dp/0471967556/ref=tmm_hrd_title_0?ie=UTF8&qid=1314883696&sr=1-1

This one is unfortunately very expensive and a new edition as well as a paperback are apparently in the works.


Best, 

Johannes


-----------------------------------------------
Dr. Johannes Hachmann
Postdoctoral Fellow
	
Aspuru-Guzik Research Group
Harvard University
Department of Chemistry and Chemical Biology
12 Oxford St, Rm M104A
Cambridge, MA 02138
USA
eMail: jh|a|chemistry.harvard.edu 
-----------------------------------------------





> -----Original Message-----
> From: owner-chemistry+jh388==cornell.edu|a|ccl.net [mailto:owner-
> chemistry+jh388==cornell.edu|a|ccl.net] On Behalf Of lyzhao
> lyzhao{:}zjnu.cn
> Sent: Wednesday, August 31, 2011 19:09
> To: Hachmann, Johannes 
> Subject: CCL: Configuration interaction and Feynman diagrams
> 
> 
> Sent to CCL by: lyzhao [lyzhao*zjnu.cn]
> Dear John,
>   The books titled 1, Many-Body Methods in Chemistry and Physics
> MBPT and CCT (Cambridge2009) and 2, Modern Quantum Chemistry
> (Dover,1996) - Szabo, Ostlund are good references for you.
> 
> Best regards,
> Lan
> 
> 
> 2011-09-01  07:05:12
> 
> Sender: John McKelvey jmmckel(a)gmail.com
> Date: 2011年8月31日(星期三) 下午10:17
> To: Lan, Youzhao
> Subject: CCL: Configuration interaction and Feynman diagrams
> CCLers,
> 
> "Fools rush in where angels fear to tread" but I'm that fool who
> would like to try understand a bit about Feynman diagrams and CI.
> 
> Suggestions for references that would help in the most simple
> understanding for even singles CI would be appreciated.
> 
> John
> 
> --
> John McKelvey
> 10819 Middleford Pl
> Ft Wayne, IN 46818
> 260-489-2160
> jmmckel-*-gmail.com
> 
> 
> 
> -= This is automatically added to each message by the mailing script
> =-
> To recover the email address of the author of the message, please
> change> Conferences:
> http://server.ccl.net/chemistry/announcements/conferences/

From owner-chemistry@ccl.net Thu Sep  1 10:23:00 2011
From: "Gkourmpis, Thomas Thomas.Gkourmpis]![borealisgroup.com" <owner-chemistry/./server.ccl.net>
To: CCL
Subject: CCL:G: ask for information
Message-Id: <-45367-110901094015-32042-GwDn8pSRaDddsS66IGBOgQ/./server.ccl.net>
X-Original-From: "Gkourmpis, Thomas" <Thomas.Gkourmpis(a)borealisgroup.com>
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Date: Thu, 1 Sep 2011 15:39:59 +0200
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Sent to CCL by: "Gkourmpis, Thomas" [Thomas.Gkourmpis|a|borealisgroup.com]
Sonia Hi

In my experience if you get the quote in the end of a Gaussian calculation it means that the calculation has terminated normally and the following error has to do with the link 9999. That link tells the computer that the calculation has finished and has nothing to do with the actual mathematical computations. Therefore in this case your calculation has terminated normally and you can trust the results. Usually this type of error occurs (to the best of my knowledge at least) when not all of the convergence criteria are met during an optimisation. Is this the case for your calculation? Check the status of the SCF prediction in each iteration and you should have four criteria. Are they all set to YES in the last iteration? If not this is probably what confuses Link 9999.

I hope this helps 
Thomas

-----Original Message-----
> From: owner-chemistry+thomas.gkourmpis==borealisgroup.com%a%ccl.net [mailto:owner-chemistry+thomas.gkourmpis==borealisgroup.com%a%ccl.net] On Behalf Of sonia boumendil bouson80(!)hotmail.com
Sent: Thursday, September 01, 2011 1:43 PM
To: Gkourmpis, Thomas
Subject: CCL:G: ask for information


Sent to CCL by: "sonia  boumendil" [bouson80[]hotmail.com]
Dears , 
I have always this error in the end of my calcul


# opt=(restart,z-matrix) b3lyp/6-31g(d) geom=connectivity


---
----
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=-39793.3912 YYYY= -2092.7449 ZZZZ= -1708.2159 XXXY=   101.9992
 XXXZ=   696.0057 YYYX=   -17.2184 YYYZ=    26.2306 ZZZX=  -178.7866
 ZZZY=   -38.2662 XXYY= -4641.8669 XXZZ= -4605.4276 YYZZ=  -630.8215
 XXYZ=   -77.9584 YYXZ=    69.9934 ZZXY=    16.5817
 N-N= 3.649231647903D+03 E-N=-1.230803011196D+04  KE= 2.094010568430D+03


 I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS
 ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING.

                                    -- COLIN FLETCHER
 Error termination request processed by link 9999.
 Error termination via Lnk1e in C:\G03W\l9999.exe at Fri Aug 26 06:15:21 2011.
 Job cpu time:  0 days 19 hours 41 minutes 48.0 seconds.
 File lengths (MBytes):  RWF=    157 Int=      0 D2E=      0 Chk=     23 Scr=      1http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtThis Email and any files transmitted with it are confidential and
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From owner-chemistry@ccl.net Thu Sep  1 10:57:01 2011
From: "Bahareh honarparvar bahareh_honarparvar---yahoo.com" <owner-chemistry(_)server.ccl.net>
To: CCL
Subject: CCL:G: ask for information
Message-Id: <-45368-110901093348-27665-xBBwPnn+gjcOCqifGi3PHQ(_)server.ccl.net>
X-Original-From: Bahareh honarparvar <bahareh_honarparvar_-_yahoo.com>
Content-Type: multipart/alternative; boundary="-1181573717-1554007294-1314884001=:22701"
Date: Thu, 1 Sep 2011 06:33:21 -0700 (PDT)
MIME-Version: 1.0


Sent to CCL by: Bahareh honarparvar [bahareh_honarparvar:-:yahoo.com]
---1181573717-1554007294-1314884001=:22701
Content-Type: text/plain; charset=iso-8859-1
Content-Transfer-Encoding: quoted-printable

Hi Sonia=0AThis error is for final optimization.use the final standard orie=
ntation and opt again.=0A=0Abahareh=0A=0A=0A_______________________________=
_=0AFrom: sonia boumendil bouson80(!)hotmail.com <owner-chemistry-$-ccl.net>=
=0ATo: "Honarparvar, Honarparvar " <bahareh_honarparvar-$-yahoo.com>=
=0ASent: Thursday, September 1, 2011 4:43 AM=0ASubject: CCL:G: ask for info=
rmation=0A=0A=0ASent to CCL by: "sonia=A0 boumendil" [bouson80[]hotmail.com=
]=0ADears , =0AI have always this error in the end of my calcul=0A=0A=0A# o=
pt=3D(restart,z-matrix) b3lyp/6-31g(d) geom=3Dconnectivity=0A=0A=0A---=0A--=
--=0AHexadecapole moment (field-independent basis, Debye-Ang**3):=0AXXXX=3D=
-39793.3912 YYYY=3D -2092.7449 ZZZZ=3D -1708.2159 XXXY=3D=A0  101.9992=0AXX=
XZ=3D=A0  696.0057 YYYX=3D=A0  -17.2184 YYYZ=3D=A0 =A0 26.2306 ZZZX=3D=A0 -=
178.7866=0AZZZY=3D=A0  -38.2662 XXYY=3D -4641.8669 XXZZ=3D -4605.4276 YYZZ=
=3D=A0 -630.8215=0AXXYZ=3D=A0  -77.9584 YYXZ=3D=A0 =A0 69.9934 ZZXY=3D=A0 =
=A0 16.5817=0AN-N=3D 3.649231647903D+03 E-N=3D-1.230803011196D+04=A0 KE=3D =
2.094010568430D+03=0A=0A=0AI FIND THAT THE THREE TRULY GREAT TIMES FOR THIN=
KING THOUGHTS=0AARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, =
OR WALKING.=0A=0A=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =
=A0 =A0 =A0 =A0 -- COLIN FLETCHER=0AError termination request processed by =
link 9999.=0AError termination via Lnk1e in C:\G03W\l9999.exe at Fri Aug 26=
 06:15:21 2011.=0AJob cpu time:=A0 0 days 19 hours 41 minutes 48.0 seconds.=
=0AFile lengths (MBytes):=A0 RWF=3D=A0 =A0 157 Int=3D=A0 =A0 =A0 0 D2E=3D=
=A0 =A0 =A0 0 Chk=3D=A0 =A0  23 Scr=3D=A0 =A0 =A0 1=0A=0A=0A=0A-=3D This is=
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r the email address of the author of the message, please change=0Athe stran=
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---1181573717-1554007294-1314884001=:22701
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<html><body><div style=3D"color:#000; background-color:#fff; font-family:ti=
mes new roman, new york, times, serif;font-size:12pt"><div><span>Hi Sonia</=
span></div><div><span>This error is for final optimization.use the final st=
andard orientation and opt again.</span></div><div><br></div><div><span>bah=
areh</span></div><div><br></div><div style=3D"font-size: 12pt; font-family:=
 'times new roman', 'new york', times, serif; "><div style=3D"font-size: 12=
pt; font-family: 'times new roman', 'new york', times, serif; "><font size=
=3D"2" face=3D"Arial"><hr size=3D"1"><b><span style=3D"font-weight:bold;">F=
rom:</span></b> sonia boumendil bouson80(!)hotmail.com &lt;owner-chemistry-$-=
ccl.net&gt;<br><b><span style=3D"font-weight: bold;">To:</span></b> "Honarp=
arvar, Honarparvar " &lt;bahareh_honarparvar-$-yahoo.com&gt;<br><b><s=
pan style=3D"font-weight: bold;">Sent:</span></b> Thursday, September 1, 20=
11 4:43 AM<br><b><span style=3D"font-weight: bold;">Subject:</span></b> CCL=
:G: ask for
 information<br></font><br><br>Sent to CCL by: "sonia&nbsp; boumendil" [bou=
son80[]hotmail.com]<br>Dears , <br>I have always this error in the end of m=
y calcul<br><br><br># opt=3D(restart,z-matrix) b3lyp/6-31g(d) geom=3Dconnec=
tivity<br><br><br>---<br>----<br> Hexadecapole moment (field-independent ba=
sis, Debye-Ang**3):<br> XXXX=3D-39793.3912 YYYY=3D -2092.7449 ZZZZ=3D -1708=
.2159 XXXY=3D&nbsp;  101.9992<br> XXXZ=3D&nbsp;  696.0057 YYYX=3D&nbsp;  -1=
7.2184 YYYZ=3D&nbsp; &nbsp; 26.2306 ZZZX=3D&nbsp; -178.7866<br> ZZZY=3D&nbs=
p;  -38.2662 XXYY=3D -4641.8669 XXZZ=3D -4605.4276 YYZZ=3D&nbsp; -630.8215<=
br> XXYZ=3D&nbsp;  -77.9584 YYXZ=3D&nbsp; &nbsp; 69.9934 ZZXY=3D&nbsp; &nbs=
p; 16.5817<br> N-N=3D 3.649231647903D+03 E-N=3D-1.230803011196D+04&nbsp; KE=
=3D 2.094010568430D+03<br><br><br> I FIND THAT THE THREE TRULY GREAT TIMES =
FOR THINKING THOUGHTS<br> ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON =
THE JOHN, OR WALKING.<br><br>&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbs=
p; &nbsp; &nbsp; &nbsp; &nbsp;
 &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; -- COLIN FLETCHER<br> Err=
or termination request processed by link 9999.<br> Error termination via Ln=
k1e in C:\G03W\l9999.exe at Fri Aug 26 06:15:21 2011.<br> Job cpu time:&nbs=
p; 0 days 19 hours 41 minutes 48.0 seconds.<br> File lengths (MBytes):&nbsp=
; RWF=3D&nbsp; &nbsp; 157 Int=3D&nbsp; &nbsp; &nbsp; 0 D2E=3D&nbsp; &nbsp; =
&nbsp; 0 Chk=3D&nbsp; &nbsp;  23 Scr=3D&nbsp; &nbsp; &nbsp; 1<br><br><br><b=
r>-=3D This is automatically added to each message by the mailing script =
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---1181573717-1554007294-1314884001=:22701--


From owner-chemistry@ccl.net Thu Sep  1 11:32:01 2011
From: "JL jeffrey.lebowski-*-gmx.de" <owner-chemistry..server.ccl.net>
To: CCL
Subject: CCL:G: AW: G: ask for information
Message-Id: <-45369-110901100725-24252-8q6PEwwI/YYSVc51x9NtTQ..server.ccl.net>
X-Original-From: "JL" <jeffrey.lebowski-,-gmx.de>
Content-Transfer-Encoding: 8bit
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	charset="iso-8859-1"
Date: Thu, 1 Sep 2011 16:07:13 +0200
MIME-Version: 1.0


Sent to CCL by: "JL" [jeffrey.lebowski]^[gmx.de]
Try Opt(MaxCycles=1000)...

By default Gaussian stopps the optimization after a specific amount of
cycles (depending on the size/ degrees of freedom of the molecule).



-----Urspr�ngliche Nachricht-----
Von: owner-chemistry+jeffrey.lebowski==gmx.de..ccl.net
[mailto:owner-chemistry+jeffrey.lebowski==gmx.de..ccl.net] Im Auftrag von
sonia boumendil bouson80(!)hotmail.com
Gesendet: Donnerstag, 1. September 2011 13:43
An: Doe, John 
Betreff: CCL:G: ask for information


Sent to CCL by: "sonia  boumendil" [bouson80[]hotmail.com]
Dears , 
I have always this error in the end of my calcul


# opt=(restart,z-matrix) b3lyp/6-31g(d) geom=connectivity


---
----
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=-39793.3912 YYYY= -2092.7449 ZZZZ= -1708.2159 XXXY=   101.9992
 XXXZ=   696.0057 YYYX=   -17.2184 YYYZ=    26.2306 ZZZX=  -178.7866
 ZZZY=   -38.2662 XXYY= -4641.8669 XXZZ= -4605.4276 YYZZ=  -630.8215
 XXYZ=   -77.9584 YYXZ=    69.9934 ZZXY=    16.5817
 N-N= 3.649231647903D+03 E-N=-1.230803011196D+04  KE= 2.094010568430D+03


 I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS
 ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING.

                                    -- COLIN FLETCHER
 Error termination request processed by link 9999.
 Error termination via Lnk1e in C:\G03W\l9999.exe at Fri Aug 26 06:15:21
2011.
 Job cpu time:  0 days 19 hours 41 minutes 48.0 seconds.
 File lengths (MBytes):  RWF=    157 Int=      0 D2E=      0 Chk=     23
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From owner-chemistry@ccl.net Thu Sep  1 12:43:01 2011
From: "Olasunkanmi Lukman Olawale walecomuk .. yahoo.co.uk" <owner-chemistry a server.ccl.net>
To: CCL
Subject: CCL: MOPAC frequecies output
Message-Id: <-45370-110901122411-30637-4QDIMzy0U5mzk0ei7W94hQ a server.ccl.net>
X-Original-From: Olasunkanmi Lukman Olawale <walecomuk]-[yahoo.co.uk>
Content-Type: multipart/alternative; boundary="0-828053962-1314894242=:28766"
Date: Thu, 1 Sep 2011 17:24:02 +0100 (BST)
MIME-Version: 1.0


Sent to CCL by: Olasunkanmi Lukman Olawale [walecomuk() yahoo.co.uk]
--0-828053962-1314894242=:28766
Content-Type: text/plain; charset=iso-8859-1
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Hi subscribers,=0APlease I need a freeware that can=A0intepret=A0the=A0vibr=
ational frequencies=A0output in =0AMOPAC, OR if you can give me a brief exp=
lanation on how to interepret the =0Afrequencies. I need to know which=A0bo=
nd in particular each frequency refers to =0Ae.g.=0AVIBRATION=A0=A0=A0 1=A0=
=A0=A0 1Au=A0=A0=A0=A0=A0 ATOM PAIR=A0=A0=A0=A0=A0=A0=A0 ENERGY CONTRIBUTIO=
N=A0=A0=A0 RADIAL=0A=A0FREQ.=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 32.24=A0=A0=
=A0=A0=A0=A0=A0 =A0C 20 --=A0 C 21=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 +4.8% (682=
.4%)=A0=A0=A0=A0 0.1%=0A=A0T-DIPOLE=A0=A0=A0 0.1571=A0=A0=A0=A0=A0=A0=A0 C=
=A0 1 --=A0 C=A0 2=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 +4.8% (682.4%)=A0=A0=A0=A0=
 0.1%=0A=A0TRAVEL=A0=A0=A0=A0=A0 0.0571=A0=A0=A0=A0=A0=A0=A0=A0 C 24 --=A0 =
C 25=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 +4.8% (682.2%)=A0=A0=A0=A0 0.1%=0A=A0RED=
. MASS=A0=A0 0.6635=A0=A0=A0=A0=A0=A0=A0C 11 --=A0 C 12=A0=A0=A0=A0=A0=A0=
=A0=A0=A0=A0 +4.8% (682.1%)=A0=A0=A0=A0 0.1%=0A=A0EFF. MASS 656.4919=0A=0A=
=A0VIBRATION=A0=A0=A0 2=A0=A0=A0 1Bu=A0=A0=A0=A0=A0 ATOM PAIR=A0=A0=A0=A0=
=A0=A0=A0 ENERGY CONTRIBUTION=A0=A0=A0 RADIAL=0A=A0FREQ.=A0=A0=A0=A0=A0=A0=
=A0 48.96=A0=A0=A0=A0=A0=A0=A0 C 20 --=A0 C 21=A0=A0=A0=A0=A0=A0=A0=A0=A0=
=A0 +4.5% (299.6%)=A0=A0=A0=A0 0.0%=0A=A0T-DIPOLE=A0=A0=A0 0.7857=A0=A0=A0=
=A0=A0=A0=A0 C=A0 1 --=A0 C=A0 2=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 +4.5% (299.6=
%)=A0=A0=A0=A0 0.0%=0A=A0TRAVEL=A0=A0=A0=A0=A0 0.0845=A0=A0=A0=A0=A0=A0=A0 =
C 24 --=A0 C 25=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 +4.5% (299.6%)=A0=A0=A0=A0 0.=
0%=0A=A0RED. MASS=A0=A0 0.6408=A0=A0=A0=A0=A0=A0=A0 C 11 --=A0 C 12=A0=A0=
=A0=A0=A0=A0=A0=A0=A0=A0 +4.5% (299.5%)=A0=A0=A0=A0 0.0%=0A=A0EFF. MASS 195=
.1324=0A=0A=A0VIBRATION=A0=A0=A0 3=A0=A0=A0 2Bu=A0=A0=A0=A0=A0 ATOM PAIR=A0=
=A0=A0=A0=A0=A0=A0 ENERGY CONTRIBUTION=A0=A0=A0 RADIAL=0A=A0FREQ.=A0=A0=A0=
=A0=A0=A0=A0 86.57=A0=A0=A0=A0=A0=A0=A0 C 13 --=A0 C 14=A0=A0=A0=A0=A0=A0=
=A0=A0=A0=A0 +4.6% (213.4%)=A0=A0=A0=A0 0.0%=0A=A0T-DIPOLE=A0=A0=A0 0.6071=
=A0=A0=A0=A0=A0=A0=A0 C 13 --=A0 C 15=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 +3.8% (=
192.5%)=A0=A0=A0=A0 0.0%=0A=A0TRAVEL=A0=A0=A0=A0=A0 0.1014=A0=A0=A0=A0=A0=
=A0=A0 C=A0 6 --=A0 C 13=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 +3.8% (192.5%)=A0=A0=
=A0=A0 0.0%=0A=A0RED. MASS=A0=A0 0.5484=A0=A0=A0=A0=A0=A0=A0 C 14 --=A0 C 1=
8=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 +3.8% (192.3%)=A0=A0=A0=A0 0.0%=0A=A0EFF. M=
ASS=A0 76.6662=A0=0AThanks=0A=A0Olasunkanmi Lukman Olawale=0A______________=
__________________=0ACurrent Address:=0ADepartment of Chemistry,=0AObafemi =
Awolowo University,=0AIle-Ife, Osun State.=0ANigeria.=0A=0A+234-0-80-524015=
64 Or +234-0-80-67161091=0A________________________________=0A
--0-828053962-1314894242=:28766
Content-Type: text/html; charset=iso-8859-1
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<html><head><style type=3D"text/css"><!-- DIV {margin:0px;} --></style></he=
ad><body><div style=3D"font-family:times new roman, new york, times, serif;=
font-size:12pt"><DIV>Hi subscribers,</DIV>=0A<DIV>Please I need a freeware =
that can&nbsp;intepret&nbsp;the&nbsp;vibrational frequencies&nbsp;output in=
 MOPAC, OR if you can give me a brief explanation on how to interepret the =
frequencies. I need to know which&nbsp;bond in particular each frequency re=
fers to e.g.</DIV>=0A<DIV>VIBRATION&nbsp;&nbsp;&nbsp; 1&nbsp;&nbsp;&nbsp; 1=
Au&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; ATOM PAIR&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nb=
sp;&nbsp; ENERGY CONTRIBUTION&nbsp;&nbsp;&nbsp; RADIAL<BR>&nbsp;FREQ.&nbsp;=
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 32.24&nbsp;&nb=
sp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;C 20 --&nbsp; C 21&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; +4.8% (682.4%)&nbsp;&nbsp;&nbsp=
;&nbsp; 0.1%<BR>&nbsp;T-DIPOLE&nbsp;&nbsp;&nbsp; 0.1571&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp;&nbsp;&nbsp; C&nbsp; 1 --&nbsp; C&nbsp; 2&nbsp;&nbsp;&nbsp;&nbsp;=
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; +4.8% (682.4%)&nbsp;&nbsp;&nbsp;&nbsp;=
 0.1%<BR>&nbsp;TRAVEL&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.0571&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; C 24 --&nbsp; C 25&nbsp;&nbsp;&nbsp;&nbsp;&=
nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; +4.8% (682.2%)&nbsp;&nbsp;&nbsp;&nbsp; =
0.1%<BR>&nbsp;RED. MASS&nbsp;&nbsp; 0.6635&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nb=
sp;&nbsp;C 11
 --&nbsp; C 12&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =
+4.8% (682.1%)&nbsp;&nbsp;&nbsp;&nbsp; 0.1%<BR>&nbsp;EFF. MASS 656.4919</DI=
V>=0A<DIV>&nbsp;</DIV>=0A<DIV>&nbsp;VIBRATION&nbsp;&nbsp;&nbsp; 2&nbsp;&nbs=
p;&nbsp; 1Bu&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; ATOM PAIR&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp; ENERGY CONTRIBUTION&nbsp;&nbsp;&nbsp; RADIAL<BR>&nbsp;F=
REQ.&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 48.96&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp; C 20 --&nbsp; C 21&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&=
nbsp;&nbsp;&nbsp;&nbsp; +4.5% (299.6%)&nbsp;&nbsp;&nbsp;&nbsp; 0.0%<BR>&nbs=
p;T-DIPOLE&nbsp;&nbsp;&nbsp; 0.7857&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p; C&nbsp; 1 --&nbsp; C&nbsp; 2&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp;&nbsp; +4.5% (299.6%)&nbsp;&nbsp;&nbsp;&nbsp; 0.0%<BR>&nbsp;TRAVE=
L&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.0845&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&=
nbsp; C 24 --&nbsp; C 25&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nb=
sp;&nbsp; +4.5% (299.6%)&nbsp;&nbsp;&nbsp;&nbsp; 0.0%<BR>&nbsp;RED. MASS&nb=
sp;&nbsp; 0.6408&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; C 11 --&nbsp; C
 12&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; +4.5% (299.=
5%)&nbsp;&nbsp;&nbsp;&nbsp; 0.0%<BR>&nbsp;EFF. MASS 195.1324</DIV>=0A<DIV>&=
nbsp;</DIV>=0A<DIV>&nbsp;VIBRATION&nbsp;&nbsp;&nbsp; 3&nbsp;&nbsp;&nbsp; 2B=
u&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; ATOM PAIR&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp; ENERGY CONTRIBUTION&nbsp;&nbsp;&nbsp; RADIAL<BR>&nbsp;FREQ.&nbsp;&=
nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 86.57&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp; C 13 --&nbsp; C 14&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;=
&nbsp;&nbsp; +4.6% (213.4%)&nbsp;&nbsp;&nbsp;&nbsp; 0.0%<BR>&nbsp;T-DIPOLE&=
nbsp;&nbsp;&nbsp; 0.6071&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; C 13 --&=
nbsp; C 15&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; +3.8=
% (192.5%)&nbsp;&nbsp;&nbsp;&nbsp; 0.0%<BR>&nbsp;TRAVEL&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp; 0.1014&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; C&nbsp; 6 --&nb=
sp; C 13&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; +3.8% =
(192.5%)&nbsp;&nbsp;&nbsp;&nbsp; 0.0%<BR>&nbsp;RED. MASS&nbsp;&nbsp; 0.5484=
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; C 14 --&nbsp; C
 18&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; +3.8% (192.=
3%)&nbsp;&nbsp;&nbsp;&nbsp; 0.0%<BR>&nbsp;EFF. MASS&nbsp; 76.6662&nbsp;</DI=
V>=0A<DIV>Thanks<BR>&nbsp;</DIV><SPAN style=3D"COLOR: rgb(0,0,127); FONT-WE=
IGHT: bold">Olasunkanmi Lukman Olawale</SPAN><BR>=0A<HR style=3D"WIDTH: 100=
%; HEIGHT: 2px">=0A<SPAN style=3D"FONT-WEIGHT: bold">Current Address:</SPAN=
><BR><SPAN style=3D"COLOR: rgb(0,0,191); FONT-WEIGHT: bold">Department of C=
hemistry,</SPAN><BR style=3D"COLOR: rgb(0,0,191); FONT-WEIGHT: bold"><SPAN =
style=3D"COLOR: rgb(0,0,191); FONT-WEIGHT: bold">Obafemi Awolowo University=
,</SPAN><BR style=3D"COLOR: rgb(0,0,191); FONT-WEIGHT: bold"><SPAN style=3D=
"COLOR: rgb(0,0,191); FONT-WEIGHT: bold">Ile-Ife, Osun State.</SPAN><BR sty=
le=3D"COLOR: rgb(0,0,191); FONT-WEIGHT: bold"><SPAN style=3D"COLOR: rgb(0,0=
,191); FONT-WEIGHT: bold">Nigeria.</SPAN><BR style=3D"COLOR: rgb(0,0,191); =
FONT-WEIGHT: bold">=0A<DIV style=3D"TEXT-ALIGN: left"><SPAN style=3D"COLOR:=
 rgb(0,0,191); FONT-WEIGHT: bold">+</SPAN><SPAN style=3D"COLOR: rgb(0,0,191=
)">2</SPAN><SPAN style=3D"COLOR: rgb(0,0,191); FONT-WEIGHT: bold">34-0-80-5=
2401564 Or +234-0-80-67161091</SPAN><BR>=0A<HR style=3D"WIDTH: 100%; HEIGHT=
: 2px">=0A</DIV>=0A<DIV></DIV></div></body></html>
--0-828053962-1314894242=:28766--


From owner-chemistry@ccl.net Thu Sep  1 15:08:01 2011
From: "Victor Rosas Garcia rosas.victor**gmail.com" <owner-chemistry===server.ccl.net>
To: CCL
Subject: CCL: MOPAC frequecies output
Message-Id: <-45371-110901150403-9197-JSfeA78kOgd9k7u4iZ8KCA===server.ccl.net>
X-Original-From: Victor Rosas Garcia <rosas.victor!A!gmail.com>
Content-Transfer-Encoding: 8bit
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Date: Thu, 1 Sep 2011 14:03:54 -0500
MIME-Version: 1.0


Sent to CCL by: Victor Rosas Garcia [rosas.victor-$-gmail.com]
Hello Olasunkanmi,

As these are the results of a normal mode analysis, the vibrations are
expressed in terms of the normal coordinates, that is, in terms of
combinations of movements of several atoms in the molecule.  Sometimes
a vibration is mostly composed of the movements of a couple of atoms,
but in the general case, normal coordinates involve movements of many
atoms and it is not easy to assign a peak to a single bond or rocking
motion or whatever.

Molden can help you visualize the vibrations.  It will even simulate
the shape of the IR spectrum.  As usual, it is up to you to make sure
that the numbers, and the spectrum, actually mean something.

Have a nice day

Victor

2011/9/1 Olasunkanmi Lukman Olawale walecomuk .. yahoo.co.uk
<owner-chemistry%ccl.net>:
> Hi subscribers,
> Please I need a freeware that can�intepret�the�vibrational
> frequencies�output in MOPAC, OR if you can give me a brief explanation on
> how to interepret the frequencies. I need to know which�bond in particular
> each frequency refers to e.g.
> VIBRATION��� 1��� 1Au����� ATOM PAIR������� ENERGY CONTRIBUTION��� RADIAL
> �FREQ.����������� 32.24������� �C 20 --� C 21���������� +4.8% (682.4%)
> 0.1%
> �T-DIPOLE��� 0.1571������� C� 1 --� C� 2���������� +4.8% (682.4%)���� 0.1%
> �TRAVEL����� 0.0571�������� C 24 --� C 25���������� +4.8% (682.2%)���� 0.1%
> �RED. MASS�� 0.6635�������C 11 --� C 12���������� +4.8% (682.1%)���� 0.1%
> �EFF. MASS 656.4919
>
> �VIBRATION��� 2��� 1Bu����� ATOM PAIR������� ENERGY CONTRIBUTION��� RADIAL
> �FREQ.������� 48.96������� C 20 --� C 21���������� +4.5% (299.6%)���� 0.0%
> �T-DIPOLE��� 0.7857������� C� 1 --� C� 2���������� +4.5% (299.6%)���� 0.0%
> �TRAVEL����� 0.0845������� C 24 --� C 25���������� +4.5% (299.6%)���� 0.0%
> �RED. MASS�� 0.6408������� C 11 --� C 12���������� +4.5% (299.5%)���� 0.0%
> �EFF. MASS 195.1324
>
> �VIBRATION��� 3��� 2Bu����� ATOM PAIR������� ENERGY CONTRIBUTION��� RADIAL
> �FREQ.������� 86.57������� C 13 --� C 14���������� +4.6% (213.4%)���� 0.0%
> �T-DIPOLE��� 0.6071������� C 13 --� C 15���������� +3.8% (192.5%)���� 0.0%
> �TRAVEL����� 0.1014������� C� 6 --� C 13���������� +3.8% (192.5%)���� 0.0%
> �RED. MASS�� 0.5484������� C 14 --� C 18���������� +3.8% (192.3%)���� 0.0%
> �EFF. MASS� 76.6662
> Thanks
>
> Olasunkanmi Lukman Olawale
> ________________________________
> Current Address:
> Department of Chemistry,
> Obafemi Awolowo University,
> Ile-Ife, Osun State.
> Nigeria.
> +234-0-80-52401564 Or +234-0-80-67161091
> ________________________________


From owner-chemistry@ccl.net Thu Sep  1 15:52:01 2011
From: "Jason D Acchioli jdacchio#,#gmail.com" <owner-chemistry : server.ccl.net>
To: CCL
Subject: CCL:G: TD DFT percent contributions
Message-Id: <-45372-110901155052-14798-nm1LCRUFgCAqLGEbiQzTvA : server.ccl.net>
X-Original-From: "Jason D'Acchioli" <jdacchio]*[gmail.com>
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Date: Thu, 1 Sep 2011 14:50:36 -0500
Mime-Version: 1.0 (Apple Message framework v1244.3)


Sent to CCL by: "Jason D'Acchioli" [jdacchio/a\gmail.com]
Hi all,

	I have a technical question regarding the interpretation of TD-DFT results from any program, but using Gaussian as the most readily-available example. A typical Gaussian (G09) output lists several excitations calculated.

 Excited State   8:      Singlet-A      3.2952 eV  376.26 nm  f=0.1749  <S**2>=0.000
      95 ->102        -0.11772
      96 ->100         0.64507
      98 ->101        -0.23293

	I've seen several posts on calculating the percent contributions of orbitals to the specified transitions, as 

(coefficient)^2 x 2 x 100 = percentage. So, for 96 -> 100 above, the contribution would be 82%. What about the negative signs? From similar posts on here, I've seen that the sign is ignored. However, at the PC Gamess/Firefly site, it is stated that negative contributions should be subtracted (http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C34df668afbHW-6978-840+00.htm). Can someone help with this? 

Thanks,

Jason

*******************************************
Jason D'Acchioli
Assistant Professor of Chemistry
University of Wisconsin-Stevens Point
2001 Fourth Avenue
Stevens Point, WI 54481
http://chemdac.uwsp.edu


From owner-chemistry@ccl.net Thu Sep  1 18:52:01 2011
From: "Tasaka Tomo t.tasaka(a)gmail.com" <owner-chemistry|,|server.ccl.net>
To: CCL
Subject: CCL: Freeware Amorphous Builder
Message-Id: <-45373-110901184900-27279-EKAO+3Nd3yugQbCOoFA3uw|,|server.ccl.net>
X-Original-From: Tasaka Tomo <t.tasaka(a)gmail.com>
Content-Transfer-Encoding: 8bit
Content-Type: text/plain; charset=ISO-8859-1
Date: Fri, 2 Sep 2011 07:48:52 +0900
MIME-Version: 1.0


Sent to CCL by: Tasaka Tomo [t.tasaka . gmail.com]
Hello,

packmol is a useful tool to build an initial structure for such MD.
however, it seems to unsuitable for amorphous solids(e.g. no PBC
support).

if there are other recommended software packages which can build
amorphous solids/polymers, please advise. Or, do most people use a
cook and quench method with classical MD?

I appreciate any information you can provide.

Thanks,
Tomo

2011/8/26 Jussi Lehtola jussi.lehtola#,#helsinki.fi <owner-chemistry]=[ccl.net>:
>
> Sent to CCL by: Jussi Lehtola [jussi.lehtola*helsinki.fi]
> On Fri, 26 Aug 2011 02:49:50 -0400
> "Thomas Gkourmpis thomas.gkourmpis * borealisgroup.com"
> <owner-chemistry!=!ccl.net> wrote:
>> I am looking for a freely available amorphous builder for
>> constructing initial configurations of polymers using periodic
>> boundary conditions for molecular dynamics simulations. Can anyone
>> make any suggestions?
>
> Try packmol:
>
> http://www.ime.unicamp.br/~martinez/packmol/
> --
> --------------------------------------------------------
> Mr. Jussi Lehtola, M. Sc. � � � � Doctoral Student
> jussi.lehtola!=!helsinki.fi � � � � Department of Physics
> http://www.helsinki.fi/~jzlehtol �University of Helsinki
> Office phone: +358 9 191 50 632 � Finland
> --------------------------------------------------------
> Jussi Lehtola, FM � � � � � � � � Tohtorikoulutettava
> jussi.lehtola!=!helsinki.fi � � � � Fysiikan laitos
> http://www.helsinki.fi/~jzlehtol �Helsingin Yliopisto
> Ty�puhelin: (0)9 191 50 632
> --------------------------------------------------------> � � �http://www.ccl.net/cgi-bin/ccl/send_ccl_message> � � �http://www.ccl.net/cgi-bin/ccl/send_ccl_message> � � �http://www.ccl.net/chemistry/sub_unsub.shtml> � � �http://www.ccl.net/spammers.txt>
>
>


From owner-chemistry@ccl.net Thu Sep  1 19:27:01 2011
From: "Pedro Silva pedros_-_ufp.edu.pt" <owner-chemistry|,|server.ccl.net>
To: CCL
Subject: CCL: TD DFT percent contributions
Message-Id: <-45374-110901185255-8126-Nw5EDkfZn012Q/KggTHanA|,|server.ccl.net>
X-Original-From: Pedro Silva <pedros++ufp.edu.pt>
Content-Transfer-Encoding: 8bit
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Date: Thu, 1 Sep 2011 23:52:42 +0100
MIME-Version: 1.0


Sent to CCL by: Pedro Silva [pedros_-_ufp.edu.pt]
> Excited State   8:      Singlet-A      3.2952 eV  376.26 nm  f=0.1749  <S**2>=0.000
>    95 ->102        -0.11772
>     96 ->100         0.64507
>     98 ->101        -0.23293
> � � � �I've seen several posts on calculating the percent contributions of orbitals to the specified transitions, as
>
> (coefficient)^2 x 2 x 100 = percentage. So, for 96 -> 100 above, the contribution would be 82%. What about the negative signs? From similar posts on here, I've seen that the sign is ignored. However, at the PC Gamess/Firefly site, it is stated that negative contributions should be subtracted (http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C34df668afbHW-6978-840+00.htm). Can someone help with this?

You should subtract the contribution from deexcitations, rather than
the negative contributions. In your example, you have no
deexcitations. De-excitations would look like:

102 -> 95         -0.231
101 -> 96          0.123

-- 
Pedro J. Silva
Associate Professor
Universidade Fernando Pessoa
Porto - Portugal
http://www2.ufp.pt/~pedros/science/science.htm


From owner-chemistry@ccl.net Thu Sep  1 22:08:01 2011
From: "Y. Yuan echemistry]_[yahoo.com" <owner-chemistry!=!server.ccl.net>
To: CCL
Subject: CCL: Chrawler (Chemistry Crawler) 1.0 Release
Message-Id: <-45375-110901220722-32239-dQzLCgldDzoBooaMiet3ug!=!server.ccl.net>
X-Original-From: "Y. Yuan" <echemistry:+:yahoo.com>
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Date: Thu, 1 Sep 2011 19:07:11 -0700 (PDT)
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Sent to CCL by: "Y. Yuan" [echemistry++yahoo.com]
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We are very excited to announce the first release of=0AChrawler.=0A=0A=C2=
=A0=0AChrawler=E2=84=A2 (Chemistry=0ACrawler, spoken the same as Crawler) c=
rawls chemical structures=0Afrom files, emails, database and other data sou=
rces, and makes them searchable.=0AFor the first time, scientists are able =
to efficiently find chemical structures=0Afrom history data.=0A=C2=A0=0AFor=
 this this release, Chrawler supports following file=0Aformats:=0A=C2=A0=0A=
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=C2=A0=0ATo download Chrawler: http://www.scilligence.com/web/download.aspx=
?prod=3DOLN.Chrawler =0AChrawler Personal Edition (PE) is just $99USD. To p=
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=0A=C2=A0=0A=C2=A0=0AChemistry Team=0AScilligence=0Asupport\a/scilligence.com=
 
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<html><body><div style=3D"color:#000; background-color:#fff; font-family:ti=
mes new roman, new york, times, serif;font-size:12pt"><div>We are very exci=
ted to announce the first release of=0AChrawler.<br></div><div style=3D"fon=
t-size: 12pt; font-family: 'times new roman', 'new york', times, serif; "><=
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b>Chrawler</b>=E2=84=A2 (<b>Ch</b><span style=3D"color:#A6A6A6;">emistry=0A=
C</span><b>rawler</b>, spoken the same as Crawler) crawls chemical structur=
es=0Afrom files, emails, database and other data sources, and makes them se=
archable.=0AFor the first time, scientists are able to efficiently find che=
mical structures=0Afrom history data.</div> =0A=0A<div class=3D"yiv19336174=
68MsoNormal"> &nbsp;</div> =0A=0A<div class=3D"yiv1933617468MsoNormal">For =
this this release, Chrawler supports following file=0Aformats:</div> =0A=0A=
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d files</div> =0A=0A<div class=3D"yiv1933617468MsoListParagraph" style=3D""=
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an>Oracle,=0ASQL Server, MySql databases</div> =0A=0A<div class=3D"yiv19336=
17468MsoNormal"> &nbsp;</div> =0A=0A<div class=3D"yiv1933617468MsoNormal">T=
o download Chrawler: <a rel=3D"nofollow" target=3D"_blank" href=3D"http://w=
ww.scilligence.com/web/download.aspx?prod=3DOLN.Chrawler">http://www.scilli=
gence.com/web/download.aspx?prod=3DOLN.Chrawler</a>=0A</div> =0A=0A<div cla=
ss=3D"yiv1933617468MsoNormal">Chrawler Personal Edition (PE) is just $99USD=
. To purchase=0AChrawler: <a rel=3D"nofollow" target=3D"_blank" href=3D"htt=
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com/web/purchase-chrawler.aspx</a>=0A</div> =0A=0A<div class=3D"yiv19336174=
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From owner-chemistry@ccl.net Thu Sep  1 22:43:00 2011
From: "Jason D Acchioli jdacchio .. gmail.com" <owner-chemistry^^^server.ccl.net>
To: CCL
Subject: CCL: TD DFT percent contributions
Message-Id: <-45376-110901221104-7482-61ExEcgEI6Yy2M6+alOZKA^^^server.ccl.net>
X-Original-From: "Jason D'Acchioli" <jdacchio%a%gmail.com>
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Date: Thu, 1 Sep 2011 21:10:49 -0500
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Sent to CCL by: "Jason D'Acchioli" [jdacchio^_^gmail.com]
Pedro,

	Many thanks for your help!

Jason

On Sep 1, 2011, at 5:52 PM, Pedro Silva pedros_-_ufp.edu.pt wrote:

> 
> Sent to CCL by: Pedro Silva [pedros_-_ufp.edu.pt]
>> Excited State   8:      Singlet-A      3.2952 eV  376.26 nm  f=0.1749  <S**2>=0.000
>>  95 ->102        -0.11772
>>   96 ->100         0.64507
>>   98 ->101        -0.23293
>>       I've seen several posts on calculating the percent contributions of orbitals to the specified transitions, as
>> 
>> (coefficient)^2 x 2 x 100 = percentage. So, for 96 -> 100 above, the contribution would be 82%. What about the negative signs? From similar posts on here, I've seen that the sign is ignored. However, at the PC Gamess/Firefly site, it is stated that negative contributions should be subtracted (http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C34df668afbHW-6978-840+00.htm). Can someone help with this?
> 
> You should subtract the contribution from deexcitations, rather than
> the negative contributions. In your example, you have no
> deexcitations. De-excitations would look like:
> 
> 102 -> 95         -0.231
> 101 -> 96          0.123
> 
> -- 
> Pedro J. Silva
> Associate Professor
> Universidade Fernando Pessoa
> Porto - Portugal
> http://www2.ufp.pt/~pedros/science/science.htm> 
> 

*******************************************
Jason D'Acchioli
Assistant Professor of Chemistry
University of Wisconsin-Stevens Point
2001 Fourth Avenue
Stevens Point, WI 54481
http://chemdac.uwsp.edu