From owner-chemistry@ccl.net Thu Feb 1 11:20:00 2007 From: "Taye Beyene Demisse sene3095|a|yahoo.com" To: CCL Subject: CCL:G: Why G03 disappears on calculations? Message-Id: <-33495-070201111515-13331-Kug0PWvpHn1i1tXCxAt5Bw.:.server.ccl.net> X-Original-From: "Taye Beyene Demisse" Date: Thu, 1 Feb 2007 11:15:12 -0500 Sent to CCL by: "Taye Beyene Demisse" [sene3095%yahoo.com] Dear friends, peace to you first. When I am using Gaussian03 to optimize and calculate frequency it starts to calculate and immediately dissapears. Please comment me on this problem.The program I used is ROHF-sto-3g Thank you very much. Taye From owner-chemistry@ccl.net Thu Feb 1 12:34:00 2007 From: "Kaliappan Muthukumar muthukumar2k3 .. gmail.com" To: CCL Subject: CCL:G: Why G03 disappears on calculations? Message-Id: <-33496-070201123226-12350-QFUlcUN75T8SuYkR43Hxvg]*[server.ccl.net> X-Original-From: "Kaliappan Muthukumar" Content-Type: multipart/alternative; boundary="----=_Part_7248_32107505.1170351120332" Date: Thu, 1 Feb 2007 17:32:00 +0000 MIME-Version: 1.0 Sent to CCL by: "Kaliappan Muthukumar" [muthukumar2k3 * gmail.com] ------=_Part_7248_32107505.1170351120332 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Content-Disposition: inline Hi, G03 on windows XP disappears for no reasons. Muthukumar On 2/1/07, Taye Beyene Demisse sene3095|a|yahoo.com wrote: > > > Sent to CCL by: "Taye Beyene Demisse" [sene3095%yahoo.com] > Dear friends, peace to you first. > When I am using Gaussian03 to optimize and calculate frequency it starts > to calculate and immediately dissapears. > Please comment me on this problem.The program I used is ROHF-sto-3g > Thank you very much. > Taye> > > > -- ---------------------------------------------------------- "Look at the sky. We are not alone. The whole universe is friendly to us and conspires only to give the best to those who dream and work" - A.P.J. Abdul Kalam With My Best Wishes, Kaliappan Muthukumar, ------------------------------------------------------------ ------=_Part_7248_32107505.1170351120332 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Hi,
G03 on windows XP disappears for no reasons.
Muthukumar

On 2/1/07, Taye Beyene Demisse sene3095|a|yahoo.com < owner-chemistry|-|ccl.net> wrote:

Sent to CCL by: "Taye Beyene Demisse" [sene3095%yahoo.com]
Dear friends, peace to you first.
When I am using Gaussian03 to  optimize and calculate frequency  it starts to calculate and immediately dissapears.
Please comment me on this problem.The program I used is ROHF-sto-3g
Thank you very much.
Taye



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--
----------------------------------------------------------
"Look at the sky. We are not alone. The whole universe is friendly to us and conspires only to give the best to those who dream and work"  - A.P.J. Abdul Kalam

With My Best Wishes,
Kaliappan Muthukumar,
------------------------------------------------------------ ------=_Part_7248_32107505.1170351120332-- From owner-chemistry@ccl.net Thu Feb 1 13:54:00 2007 From: "Shobe, David David.Shobe+*+sud-chemie.com" To: CCL Subject: CCL:G: Why G03 disappears on calculations? Message-Id: <-33497-070201134940-7168-C7RFYR+cC0zZJDbmfnYADA[]server.ccl.net> X-Original-From: "Shobe, David" Content-class: urn:content-classes:message Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C74630.67EECA82" Date: Thu, 1 Feb 2007 19:40:11 +0100 MIME-Version: 1.0 Sent to CCL by: "Shobe, David" [David.Shobe\a/sud-chemie.com] This is a multi-part message in MIME format. ------_=_NextPart_001_01C74630.67EECA82 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable It might have something to do with the screen saver. I disabled the screen= saver on my computer, because I've had problems before where the CPU woul= d suspend work on Gaussian so that it could concentrate on those oh-so-impo= rtant random pictures. :-) =20 Regards, --David Shobe S=FCd-Chemie, Inc. =20 Attention to detial is essentail. ________________________________ > From: owner-chemistry|-|ccl.net [mailto:owner-chemistry|-|ccl.net]=20 Sent: Thursday, February 01, 2007 12:32 PM To: Shobe, David Subject: CCL:G: Why G03 disappears on calculations? Hi, G03 on windows XP disappears for no reasons. Muthukumar On 2/1/07, Taye Beyene Demisse sene3095|a|yahoo.com < owner-chemistry++ccl.= net > wrote:=20 Sent to CCL by: "Taye Beyene Demisse" [sene3095%yahoo.com]=20 Dear friends, peace to you first. When I am using Gaussian03 to optimize and calculate frequency it starts= to calculate and immediately dissapears. Please comment me on this problem.The program I used is ROHF-sto-3g=20 Thank you very much. Taye =09 =09 =09 =09 =09 =09 =09 =09 E-mail to subscribers: CHEMISTRY++ccl.net or use:=20 =09 E-mail to administrators: CHEMISTRY-REQUEST++ccl.net or use=20 =09http://www.ccl.net/chemistry/sub_unsub.shtml =09=20 =09=20 =09=09 =09 =09=20=20=20=20=20=20 =09 RTFI: http://www.ccl.net/chemistry/about= ccl/instructions/ =09 =09 =09 =09 =09 =09 --=20 ---------------------------------------------------------- "Look at the sky. We are not alone. The whole universe is friendly to us an= d conspires only to give the best to those who dream and work" - A.P.J. Ab= dul Kalam With My Best Wishes, Kaliappan Muthukumar,=20 ------------------------------------------------------------=20 This e-mail message may contain confidential and / or privileged informatio= n. If you are not an addressee or otherwise authorized to receive this mess= age, you should not use, copy, disclose or take any action based on this e-= mail or any information contained in the message. If you have received this= material in error, please advise the sender immediately by reply e-mail an= d delete this message.=20 Thank you. ------_=_NextPart_001_01C74630.67EECA82 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
It might have something to do with the screen save= r. =20 I disabled the screen saver on my computer, because I've had problems befor= e=20 where the CPU  would suspend work on Gaussian so that it could concent= rate=20 on those oh-so-important random pictures. :-)
 
Regards,
--David Shobe
  S=FCd-Chemie, Inc.
 
Attention to detial is=20 essentail.

From: owner-chemistry|-|ccl.net=20 [mailto:owner-chemistry|-|ccl.net]
Sent: Thursday, February 01, 20= 07=20 12:32 PM
To: Shobe, David
Subject: CCL:G: Why G03 disap= pears=20 on calculations?

Hi,
G03 on windows XP disappears for no=20 reasons.
Muthukumar

On 2/1/07, Taye = Beyene=20 Demisse sene3095|a|yahoo.com <=20 owner-chemistry++ccl.net> wrote:

Sent=20 to CCL by: "Taye Beyene Demisse" [sene3095%yahoo.com]
Dear friends, p= eace=20 to you first.
When I am using Gaussian03 to  optimize and=20 calculate frequency  it starts to calculate and immediately=20 dissapears.
Please comment me on this problem.The program I used is=20 ROHF-sto-3g
Thank you very=20 much.
Taye



E-mail to subscribers: CHEMISTRY++ccl.net or=20 use:
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--=20
----------------------------------------------------------
"Look at = the=20 sky. We are not alone. The whole universe is friendly to us and conspires o= nly=20 to give the best to those who dream and work"  - A.P.J. Abdul=20 Kalam

With My Best Wishes,
Kaliappan Muthukumar,=20
------------------------------------------------------------=20
This e-mail message may contain confidential and / or privileged informatio= n. If you are not an addressee or otherwise authorized to receive this mess= age, you should not use, copy, disclose or take any action based on this e-= mail or any information contained in the message. If you have received this= material in error, please advise the sender immediately by reply e-mail an= d delete this message.
Thank you.
------_=_NextPart_001_01C74630.67EECA82-- From owner-chemistry@ccl.net Thu Feb 1 14:29:00 2007 From: "Florian Janetzko f.janetzko[A]ucalgary.ca" To: CCL Subject: CCL: basis sets updates Message-Id: <-33498-070201125721-22958-XvwQ2mQAD8Mtcp9Dhe9uww]=[server.ccl.net> X-Original-From: "Florian Janetzko" Date: Thu, 1 Feb 2007 12:57:17 -0500 Sent to CCL by: "Florian Janetzko" [f.janetzko||ucalgary.ca] Dear Reynier, > I would like to know about recent updates for the following basis sets: TZVP, > EPR-II, EPR-III, aug-cc-pVTZ-J. > best > reynier Recently, we have optimized the DZVP and TZVP basis sets with the PW86 functional and applied them in a study of different 3d transition metal compounds (J.Chem.Phys. 126, 044108 (2007)). The new GGA optimized basis sets (called DZVP-GGA and TZVP-GGA) can be downloaded at: http://www.demon-software.com/public_html/download.htmlbasissets. Cheers, Florian. -- Dr. Florian Janetzko Department of Chemistry University of Calgary 2500 University Drive NW Calgary, AB, T2N 1N4 Canada email: f.janetzko-#-ucalgary.ca From owner-chemistry@ccl.net Thu Feb 1 15:04:00 2007 From: "Mary Veronica O Connor moconnor(_)westliberty.edu" To: CCL Subject: CCL: Changing Parameters in AMBER Message-Id: <-33499-070201141759-20333-u41YKpoYMtQqyTTcLlWbPg : server.ccl.net> X-Original-From: "Mary Veronica O Connor" Date: Thu, 1 Feb 2007 14:17:56 -0500 Sent to CCL by: "Mary Veronica O Connor" [moconnor||westliberty.edu] I have a set of parameters (bond lengths, etc.) for heme iron that I would like to insert into my copy of the AMBER program. Can anyone tell me how to go about doing this? Thanks, Mary From owner-chemistry@ccl.net Thu Feb 1 15:39:01 2007 From: "Jeff Nauss jnauss-,-accelrys.com" To: CCL Subject: CCL: Accelrys Customer Training for March 2007 Message-Id: <-33500-070201151304-26964-RSfF1FVInX/bKweCTc2DOA]_[server.ccl.net> X-Original-From: Jeff Nauss Content-Type: text/plain; charset="US-ASCII" Date: Thu, 1 Feb 2007 11:25:51 -0800 MIME-Version: 1.0 Sent to CCL by: Jeff Nauss [jnauss[*]accelrys.com] Accelrys Inc. are holding the following training workshops during March. These events are designed to help you get more value from your Accelrys software, helping you to better accomplish your research goals. Costs for the scheduled workshops are $500 per day for all customers. For the on-line presentations, the price is $175 per three hour session for all customers. SAN DIEGO, CA, USA Protein Modeling in Discovery Studio 6 March Simulations in Discovery Studio 7 March Docking and Scoring in Discovery Studio 13 March Pharmacophore Modeling with Discovery Studio 14 March CAMBRIDGE, UK Protein Modeling in Discovery Studio 20 March Simulations in Discovery Studio 21 March Docking and Scoring in Discovery Studio 26 March Pharmacophore Modeling with Discovery Studio 27 March ONLINE TRAINING Insight II to Discovery Studio Migration 1 March (9am CST) Catalyst Migration 1 March (4pm GMT) Introduction to Material Studio 13 March (8am GMT) Scripting in Materials Studio 14 March (8am GMT) Solvation Models in CHARMm 15 March (7am PST) Further details can be found on our website at http://www.accelrys.com/services/training/general/calendar.html. Questions regarding scheduling and content should be directed to workshops(~)accelrys.com Jeff -- Jeffrey L. Nauss, Ph.D. Lead Training Scientist Accelrys 10188 Telesis Court, Suite 100 San Diego, CA 92121 Phone: +1-858-799-5555 Fax: +1-858-799-5100 http://www.accelrys.com/training From owner-chemistry@ccl.net Thu Feb 1 16:32:00 2007 From: "Frank Jensen frj . ifk.sdu.dk" To: CCL Subject: CCL: basis sets updates Message-Id: <-33501-070201162230-8038-HdX8MIWNneCoXK+O0thGxA(a)server.ccl.net> X-Original-From: "Frank Jensen" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Thu, 1 Feb 2007 21:17:41 +0100 MIME-Version: 1.0 Sent to CCL by: "Frank Jensen" [frj#,#ifk.sdu.dk] > From the original posting, I suspect that the interest is in basis sets taylored for NMR or ESR spin-properties. If the interest is in using DFT methods, I would like to point to the following paper: JCTC 2, 1360. The pcJ basis sets are currently available for alle elements up to Ar. Frank ________________________________ > From: Florian Janetzko f.janetzko[A]ucalgary.ca [mailto:owner-chemistry/./ccl.net] Sent: Thu 2/1/2007 6:57 PM To: Frank Jensen Subject: CCL: basis sets updates Sent to CCL by: "Florian Janetzko" [f.janetzko||ucalgary.ca] Dear Reynier, > I would like to know about recent updates for the following basis sets: TZVP, > EPR-II, EPR-III, aug-cc-pVTZ-J. > best > reynier Recently, we have optimized the DZVP and TZVP basis sets with the PW86 functional and applied them in a study of different 3d transition metal compounds (J.Chem.Phys. 126, 044108 (2007)). The new GGA optimized basis sets (called DZVP-GGA and TZVP-GGA) can be downloaded at: http://www.demon-software.com/public_html/download.htmlbasissets. Cheers, Florian. -- Dr. Florian Janetzko Department of Chemistry University of Calgary 2500 University Drive NW Calgary, AB, T2N 1N4 Canada email: f.janetzko^_^ucalgary.cahttp://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 Thu Feb 1 21:46:01 2007 From: "Joaquin Barroso Flores joaco_barroso[-]yahoo.com" To: CCL Subject: CCL:G: [NBO problem] Message-Id: <-33502-070201012659-3208-QiePpF65J4msoxlhnBd9NQ^server.ccl.net> X-Original-From: Joaquin Barroso Flores Content-Transfer-Encoding: 8bit Content-Type: multipart/alternative; boundary="0-450421443-1170307595=:63317" Date: Wed, 31 Jan 2007 23:26:35 -0600 (CST) MIME-Version: 1.0 Sent to CCL by: Joaquin Barroso Flores [joaco_barroso-#-yahoo.com] --0-450421443-1170307595=:63317 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Check out this website by the creators of NBO. Take a look on the output sample and you should be able to read some of your files. http://www.chem.wisc.edu/~nbo5/ Hope this helps Cheers "ALBERT POATER TEIXIDOR albert.poatera/udg.es" escribió: Sent to CCL by: "ALBERT POATER TEIXIDOR" [albert.poater~!~udg.es] Dear NBO experts, I have a problem of ignorancy. I do not know how to interprete the meaning of the information given by a NBO analysis. I would like to know which is the contribution of each d orbital but I do not understant de meaning of the numbers. The list of numbers means: 1s, 2s, 2px, 2py, 2pz, 3s...? 85. (0.00015) RY*( 4) C 2 s( 87.28%)p 0.05( 4.51%)d 0.09( 8.22%) 0.0000 -0.0063 0.9342 -0.0179 0.1035 0.0000 0.0000 -0.0158 -0.1838 0.0000 0.0040 -0.0001 -0.2427 -0.1525 86. (0.00012) RY*( 5) C 2 s( 3.01%)p28.88( 86.82%)d 3.38( 10.17%) 0.0000 -0.0022 0.1734 -0.0032 -0.4856 0.0000 0.0001 -0.0031 0.7952 0.0000 0.0961 0.0000 -0.2494 0.1740 I have to observe the output file because when I put the keyword pop=(nbo,savenbo) the calculation fails (it has 41 atoms and it is an unrestricted calculation, I say the dimension because the same calculation for a simple molecule as H2 is possible): Sorting of NBOs: 157 139 148 200 179 207 88 191 193 120 Sorting of NBOs: 129 110 101 130 121 249 87 107 98 196 Sorting of NBOs: 198 199 147 195 190 189 194 192 NBStor is confused about NOcc. Error termination via Lnk1e in /estufa/soft/g03pedro/g03/l607.exe at Wed Jan 24 02:01:33 2007. Job cpu time: 0 days 0 hours 48 minutes 39.7 seconds. File lengths (MBytes): RWF= 104 Int= 0 D2E= 0 Chk= 11 Scr= 1 Thanks for your comments, and I would be pleased if there is any other option to visualize or way to explain the contributions of each orbital Best regards, Albert Dr. Albert Poater Teixidor University of Salernohttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt********************************************************** Dr. Joaquin Barroso-Flores Centro de Investigación en Polímeros COMEX Marcos Achar Lobatón 2 Tepexpan, Mpo. de Acolman Mexico Correos alternos: joaquin.barroso%a%gmail.com jbarroso%a%cip.org jbarrosof%a%comex.com.mx ********************************************************** --------------------------------- Do You Yahoo!? La mejor conexión a Internet y 2GB extra a tu correo por $100 al mes. http://net.yahoo.com.mx --0-450421443-1170307595=:63317 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit
Check out this website by the creators of NBO. Take a look on the output sample and you should be able to read some of your files.
 
 
Hope this helps
 
Cheers

"ALBERT POATER TEIXIDOR albert.poatera/udg.es" <owner-chemistry%a%ccl.net> escribió:
Sent to CCL by: "ALBERT POATER TEIXIDOR" [albert.poater~!~udg.es]
Dear NBO experts,
I have a problem of ignorancy. I do not know how to interprete the meaning
of the information given by a NBO analysis. I would like to know which is
the contribution of each d orbital but I do not understant de meaning of
the numbers. The list of numbers means: 1s, 2s, 2px, 2py, 2pz, 3s...?

85. (0.00015) RY*( 4) C 2 s( 87.28%)p 0.05( 4.51%)d 0.09(
8.22%)
0.0000 -0.0063 0.9342 -0.0179
0.1035
0.0000 0.0000 -0.0158 -0.1838
0.0000
0.0040 -0.0001 -0.2427 -0.1525
86. (0.00012) RY*( 5) C 2 s( 3.01%)p28.88( 86.82%)d 3.38(
10.17%)
0.0000 -0.0022 0.1734 -0.0032
-0.4856
0.0000 0.0001 -0.0031 0.7952
0.0000
0.0961 0.0000 -0.2494 0.1740
I have to observe the output file because when I put the keyword
pop=(nbo,savenbo) the calculation fails (it has 41 atoms and it is an
unrestricted calculation, I say the dimension because the same calculation
for a simple molecule as H2 is possible):


Sorting of NBOs: 157 139 148 200 179 207 88 191
193 120
Sorting of NBOs: 129 110 101 130 121 249 87 107
98 196
Sorting of NBOs: 198 199 147 195 190 189 194 192
NBStor is confused about NOcc.
Error termination via Lnk1e in /estufa/soft/g03pedro/g03/l607.exe at Wed
Jan 24 02:01:33 2007.
Job cpu time: 0 days 0 hours 48 minutes 39.7 seconds.
File lengths (MBytes): RWF= 104 Int= 0 D2E= 0 Chk= 11
Scr= 1

Thanks for your comments, and I would be pleased if there is any other
option to visualize or way to explain the contributions of each orbital
Best regards,
Albert



Dr. Albert Poater Teixidor
University of Salerno


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http://www.ccl.net/spammers.txt






**********************************************************
Dr. Joaquin Barroso-Flores

Centro de Investigación en Polímeros
COMEX
Marcos Achar Lobatón 2
Tepexpan, Mpo. de Acolman
Mexico

Correos alternos: joaquin.barroso%a%gmail.com
jbarroso%a%cip.org
jbarrosof%a%comex.com.mx

**********************************************************

Do You Yahoo!? La mejor conexión a Internet y 2GB extra a tu correo por $100 al mes. http://net.yahoo.com.mx --0-450421443-1170307595=:63317--