From owner-chemistry@ccl.net Thu Jul 26 08:50:01 2012 From: "Wolf Ihlenfeldt wdi*xemistry.com" To: CCL Subject: CCL: AW: Retrosynthesis Message-Id: <-47277-120726051427-19464-zDlhMGIWwsZYukEW8qS/4Q,server.ccl.net> X-Original-From: Wolf Ihlenfeldt Content-Type: multipart/alternative; boundary=e89a8f3ba275c8e9cf04c5b8042d Date: Thu, 26 Jul 2012 11:14:11 +0200 MIME-Version: 1.0 Sent to CCL by: Wolf Ihlenfeldt [wdi++xemistry.com] --e89a8f3ba275c8e9cf04c5b8042d Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable And when you are contacting Molecular Networks, I suggest you also ask for an evaluation or academic version of their THERESA synthesis planning application. On Wed, Jul 25, 2012 at 11:52 PM, Markus Sitzmann sitzmann]-[helix.nih.gov = < owner-chemistry#ccl.net> wrote: > > Sent to CCL by: Markus Sitzmann [sitzmann ~~ helix.nih.gov] > Well, I can tell you for sure that the person who last maintained > the link sent by Ernst left years ago ( me :-) ), but you still > might ask Molecular Networks (http://www.molecular-**networks.com > ) > for a copy of WODCA. > > Best, > Markus > > > > On 7/25/2012 4:25 PM, Horkel, Ernst ehorkel**ioc.tuwien.ac.at wrote: > >> >> Sent to CCL by: "Horkel, Ernst" [ehorkel(!)ioc.tuwien.ac.at] >> Hi, >> >> have a look at >> >> http://www2.chemie.uni-**erlangen.de/software/wodca/ >> >> However, I do not know if it is further maintained... >> >> Best Regards, >> >> Ernst >> >> ______________________________**________________________ >> >> >> >> Univ.Ass. Dipl.-Ing. Dr.techn. Ernst Horkel >> >> Institute of Applied Synthetic Chemistry, >> >> Vienna University of Technology Tel.: +43-1-58801-163609 >> Getreidemarkt 9/163OC, +43-664-60588-7122 >> A-1060 Vienna, Austria Fax: +43-1-58801-15499 >> >> email: ehorkel]-[ioc.tuwien.ac.at >> >> >> >> -----Urspr=C3=BCngliche Nachricht----- >> Von: owner-chemistry+ehorkel=3D=3Dioc.**tuwien.ac.at >> ]-[ccl.net [mailto:owner-chemistry+**ehorkel >> =3D=3Dioc.tuwien.ac.at]-[cc**l.net ] Im Auftrag von Stev= e >> Watkins lloyd.riggs=3D=3D=3Dgmx.ch >> Gesendet: Dienstag, 24. Juli 2012 12:08 >> An: Horkel, Ernst >> Betreff: CCL: Retrosynthesis >> >> >> Sent to CCL by: "Steve Watkins" [lloyd.riggs .. gmx.ch] >> >> Dear Users, >> >> I am looking for retrosynthesis software (GPL or Free). I found only an >> outdated version of OSET/CAOS. Others are no longer free. As such, I a= m >> looking for pointers or suggestions. >> >> In addition, I am also trying to find a free reaction database such as >> the ACD type, which list molecules, reactions etc...which can be used wi= th >> retrosynthesis software. >> >> Any suggestions or help are appriciated >> >> Sincerely, >> >> Stephan Watkinshttp://www.ccl.net/cgi-**bin/ccl/send_ccl_messagehttp:/** >> /www.ccl.net/chemistry/sub_**unsub.shtmlhttp://www.ccl.net/**spammers.tx= t >> > >> > > > -- > > Markus Sitzmann, Ph.D. > > Chemical Biology Laboratory > Center for Cancer Research > National Cancer Institute > National Institutes of Health > > 376 Boyles St > Frederick, MD 21702, USA > > 301-846-5974 (office) > 301-846-6033 (fax) > > sitzmann---helix.nih.gov > > http://www.linkedin.com/pub/1/**7b8/342 > http://www.xing.com/profile/**Markus_Sitzmann > > > > > -=3D This is automatically added to each message by the mailing script = =3D-> http://www.ccl.net/cgi-bin/**ccl/send_ccl_message http://www.ccl.net/cgi-bin/**ccl/send_ccl_message chemistry/announcements/**conferences/ > > Search Messages: http://www.ccl.net/chemistry/**searchccl/index.shtml http://www.ccl.net/spammers.**txt > > RTFI: http://www.ccl.net/chemistry/**aboutccl/instructions/ > > > --=20 Wolf-D. Ihlenfeldt - Xemistry GmbH - wdi#xemistry.com Phone: +49 6174 201455 - Fax +49 6174 209665 --- xemistry gmbh =E2=80=93 Gesch=C3=A4ftsf=C3=BChrer/Managing Director: Dr. W.= D. Ihlenfeldt Address: Hainholzweg 11, D-61462 K=C3=B6nigstein, Germany HR K=C3=B6nigstein B7522 : Ust/VAT ID DE215316329 : DUNS 34-400-1719 --e89a8f3ba275c8e9cf04c5b8042d Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
And when you are contacting Molecular Networks, I suggest you also ask = for an evaluation or academic version of their THERESA synthesis planning a= pplication.

On Wed, Jul 25, 2012 at 11:52= PM, Markus Sitzmann sitzmann]-[helix.nih.= gov <owner-chemistry#ccl.net> wrote:

Sent to CCL by: Markus Sitzmann [sitzmann ~~ helix.nih.gov]
Well, I can tell you for sure that the person who last maintained
the link sent by Ernst left years ago ( me :-) ), but you still
might ask Molecular Networks (http://www.molecular-networks.com)
for a copy of WODCA.

Best,
Markus



On 7/25/2012 4:25 PM, Horkel, Ernst ehorkel**ioc.tuwien.ac.at wrote:

Sent to CCL by: "Horkel, Ernst" [ehorkel(!)ioc.tuwien.ac.at]
Hi,

have a look at

http://www2.chemie.uni-erlangen.de/software/wodca/

However, I do not know if it is further maintained...

Best Regards,

Ernst

______________________________________________________



Univ.Ass. Dipl.-Ing. Dr.techn. Ernst Horkel

Institute of Applied Synthetic Chemistry,

Vienna University of Technology =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0Tel.: +43-1-58801-163609
Getreidemarkt 9/163OC, =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 +43-664-60588-7122
A-1060 Vienna, Austria =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 Fax: =C2=A0+43-1-58801-15499

email: ehorkel]-[ioc.= tuwien.ac.at



-----Urspr=C3=BCngliche Nachricht-----
Von: owner-chemistry+ehorkel=3D=3Dioc.tuwien.ac.at]-[ccl.net [mailto:owner-chemistry+ehorkel=3D=3Dioc.tuwien.ac.at]-[ccl.net] Im Auftrag von Steve W= atkins lloyd.riggs=3D=3D=3Dgmx.= ch
Gesendet: Dienstag, 24. Juli 2012 12:08
An: Horkel, Ernst
Betreff: CCL: Retrosynthesis


Sent to CCL by: "Steve =C2=A0Watkins" [lloyd.riggs .. gmx.ch]

Dear Users,

I am looking for retrosynthesis software (GPL or Free). =C2=A0I found only = an outdated version of OSET/CAOS. =C2=A0Others are no longer free. =C2=A0As= such, I am looking for pointers or suggestions.

In addition, I am also trying to find a free reaction database such as the = ACD type, which list molecules, reactions etc...which can be used with retr= osynthesis software.

Any suggestions or help are appriciated

Sincerely,

Stephan Watkinshttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehtt= p://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/<= u>spammers.txt>


--

=C2=A0Markus Sitzmann, Ph.D.

=C2=A0Chemical Biology Laboratory
=C2=A0Center for Cancer Research
=C2=A0National Cancer Institute
=C2=A0National Institutes of Health

=C2=A0376 Boyles St
=C2=A0Frederick, MD 21702, USA

=C2=A0301-846-5974 (office)
=C2=A0301-846-6033 (fax)

=C2=A0sitzman= n---helix.nih.gov

=C2=A0h= ttp://www.linkedin.com/pub/1/7b8/342
=C2=A0http://www.xing.com/profile/Markus_Sitzmann




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--
Wolf-D. Ihl= enfeldt -=C2=A0 Xemistry GmbH - wdi#xemistry.com
Phone: +49 6174 201455 - Fax +49 6174 2= 09665
---
xemistry gmbh =E2=80=93 Gesch=C3=A4ftsf=C3=BChrer/Managing Director:= Dr. W. D. Ihlenfeldt
Address: Hainholzweg 11, D-61462 K=C3=B6nigstein, = Germany
HR K=C3=B6nigstein B7522 : Ust/VAT ID DE215316329 : DUNS 34-400-= 1719

--e89a8f3ba275c8e9cf04c5b8042d-- From owner-chemistry@ccl.net Thu Jul 26 09:24:01 2012 From: "errol lewars elewars---trentu.ca" To: CCL Subject: CCL: Retrosynthesis Message-Id: <-47278-120724162120-19105-mFLE6bYglsg28FWtt7RFxg..server.ccl.net> X-Original-From: errol lewars Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Tue, 24 Jul 2012 16:21:56 -0400 MIME-Version: 1.0 Sent to CCL by: errol lewars [elewars-x-trentu.ca] 2012 July 24 Hello, Regarding retrosynthesis software and a reaction database: some time ago the top retrosynthesis program, I think, was LHASA, and a big reaction database was compiled, I believe, by the group of Professor Leo Paquette. These are only suggestions, and I don't know if they are free. E. Lewars == Steve Watkins lloyd.riggs===gmx.ch wrote: > Sent to CCL by: "Steve Watkins" [lloyd.riggs .. gmx.ch] > > Dear Users, > > I am looking for retrosynthesis software (GPL or Free). I found only an > outdated version of OSET/CAOS. Others are no longer free. As such, I am > looking for pointers or suggestions. > > In addition, I am also trying to find a free reaction database such as the ACD > type, which list molecules, reactions etc...which can be used with > retrosynthesis software. > > Any suggestions or help are appriciated > > Sincerely, > > Stephan Watkins> > > From owner-chemistry@ccl.net Thu Jul 26 20:00:01 2012 From: "Anja Jatsch anja.jatsch-*-gmx.net" To: CCL Subject: CCL:G: HOMO/LUMO distribution Message-Id: <-47279-120726145941-23542-0VcSQc1rbNeJKU9khmWqHA|*|server.ccl.net> X-Original-From: "Anja Jatsch" Date: Thu, 26 Jul 2012 14:59:36 -0400 Sent to CCL by: "Anja Jatsch" [anja.jatsch(_)gmx.net] Dear ccl users, is there any possibility to extract some information in Gaussian about the geometry of the HOMO or LUMO distribution? For example, the total volume or in relation to the volume of the whole molecule? Or the density? Of course I can view the graphical output but is there any option to get some values? If you have any idea please let me know... Best, Anja From owner-chemistry@ccl.net Thu Jul 26 23:11:00 2012 From: "Godwin Amo-Kwao amokwao[#]unm.edu" To: CCL Subject: CCL: Gaussian CI calculation output Message-Id: <-47280-120725195532-10713-o0CEAy2tFhwOp781szC+gw*server.ccl.net> X-Original-From: "Godwin Amo-Kwao" Date: Wed, 25 Jul 2012 19:55:29 -0400 Sent to CCL by: "Godwin Amo-Kwao" [amokwao++unm.edu] Hi, I am trying to get excited states energies for single atoms. I would like to compare the transition energies to the NIST database. I use this as my route section. ************************************************************************* #P opt cis=(singlets,nstates=1)/6-311++g(d,p) density=current pop=full ************************************************************************* I am getting part of the output in this form ********************************************************************* Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: ?Spin -?Sym 0.1837 eV 6747.61 nm f=0.0000 3A -> 5A 0.87790 3A -> 9A -0.43212 3A -> 12A -0.15673 4A -> 5A 0.11337 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -37.6828173939 *********************************************************************** Could anyone explain to me what the excited state transition 3A->5A etc mean? I have checked google and Foresman but still cannot decode this. Any pointers will be appreciated. Thank you.