From owner-chemistry@ccl.net Fri Sep 7 03:31:01 2007 From: "immanuel feng feng.immanuel(-)gmail.com" To: CCL Subject: CCL: locate the donor-acceptor interation in NBO Message-Id: <-35095-070907004453-4593-nsjecATegD9ZCJtvGQ7snA[*]server.ccl.net> X-Original-From: "immanuel feng" Content-Type: multipart/alternative; boundary="----=_Part_23076_7931337.1189138527998" Date: Fri, 7 Sep 2007 12:15:27 +0800 MIME-Version: 1.0 Sent to CCL by: "immanuel feng" [feng.immanuel(_)gmail.com] ------=_Part_23076_7931337.1189138527998 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Hello, I downloaded the NBO tutor software from the Wisconsin website. According to the tutor the energy of interation between bond and anti-bond should exist in the second perturbation analysis, but I haven't found the sessioin. my input is : head: #p rob3lyp/6-311g(d,p) pop=nbo tail: $nbo archive file=12view $end Could anyone give me some advice? ------=_Part_23076_7931337.1189138527998 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline

Hello, I downloaded the NBO tutor software from the Wisconsin website. According to the tutor the energy of interation between bond and anti-bond should exist in the second perturbation analysis, but I haven't found the sessioin. my input is :

head: #p rob3lyp/6-311g(d,p) pop=nbo

tail: $nbo archive file=12view $end

Could anyone give me some advice?

------=_Part_23076_7931337.1189138527998-- From owner-chemistry@ccl.net Fri Sep 7 04:06:01 2007 From: "Dr. Ponnadurai Ramasami ramchemi(!)intnet.mu" To: CCL Subject: CCL: Last call for Online conference on Computational and Theoretical Chemistry Applications in Chemical Education Message-Id: <-35096-070907033022-3941-frxas/4RFX6MuFTYTaVqVA]^[server.ccl.net> X-Original-From: "Dr. Ponnadurai Ramasami" Content-Type: multipart/alternative; boundary="----=_NextPart_000_0019_01C7F142.E5C5CEB0" Date: Fri, 7 Sep 2007 11:33:22 +0400 MIME-Version: 1.0 Sent to CCL by: "Dr. Ponnadurai Ramasami" [ramchemi^-^intnet.mu] This is a multi-part message in MIME format. ------=_NextPart_000_0019_01C7F142.E5C5CEB0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Sorry for cross posting Please forward to those who may be interested. Dear all =20 We are planning to have an online conference on Computational and = Theoretical Chemistry Applications in Chemical Education. =20 This is part of CONFCHEM Conferences on Chemistry. See http://www.ched-ccce.org/confchem/index.html =20 The online conference is expected to be held during the summer of 2008. =20 Those working in Computational and Theoretical Chemistry Applications in = Chemical Education are kindly invited to join. =20 Please send a brief abstract of your paper (maximum one A4 page) to = Ponnadurai Ramasami (ramchemi]*[intnet.mu) by the end of September 2007. =20 Feel free to contact me if you need more details. =20 Kind regards Ramasami ramchemi]*[intnet.mu =20 ------=_NextPart_000_0019_01C7F142.E5C5CEB0 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

Sorry for cross=20 posting

Please forward to those who may be=20 interested.

Dear all

We are planning to = have an=20 online = conference on Computational and = Theoretical=20 Chemistry Applications in Chemical = Education.

This is part of = CONFCHEM = Conferences on=20 Chemistry.

See http://www.ched-ccce.org/confchem/index.html=

The online = conference is=20 expected to be held during the summer = of=20 2008.

Those working in Computational and Theoretical = Chemistry=20 Applications in Chemical Education are kindly invited to=20 join.

Please send a brief abstract of your paper = (maximum one=20 A4 page) to Ponnadurai Ramasami (ramchemi]*[intnet.mu) by the end of September=20 2007.

Feel free to contact me if you need more=20 details.

Kind regards

Ramasami

ramchemi]*[intnet.mu

------=_NextPart_000_0019_01C7F142.E5C5CEB0-- From owner-chemistry@ccl.net Fri Sep 7 06:42:00 2007 From: "Tim Robinson twrobinson,,manchester.ac.uk" To: CCL Subject: CCL: High Performance Computing Courses at the University of Manchester Message-Id: <-35097-070907054628-31868-4tjI+jegi7Mpd9mm7q3Taw a server.ccl.net> X-Original-From: "Tim Robinson" Date: Fri, 7 Sep 2007 05:46:24 -0400 Sent to CCL by: "Tim Robinson" [twrobinson+*+manchester.ac.uk] Hi ccl'ers The following HPC courses are running at the University of Manchester from October 15th-19th: Fortran 90 (2 1/2 days) Introduction to HPC (1/2 day) OpenMP (1 day) Introduction to MPI (1 day) You can book each course individually or book our "Introduction Week" (all 5 days) at a discount. The following 1 day courses are running December 3rd-5th Advanced MPI MPI One-Sided Communication and MPI-IO Optimisation and Parallel Scaling For further details please see: http://www.rcs.manchester.ac.uk/courses/hpc Cheers, Tim Robinson From owner-chemistry@ccl.net Fri Sep 7 08:51:00 2007 From: "Jennie Gao sci11075^gmail.com" To: CCL Subject: CCL: IR spectrum by MS Modeling (Intensity kilometer per mole) Message-Id: <-35098-070907031314-1813-BQi/b3kuMDxR9NvKKt1zxA::server.ccl.net> X-Original-From: "Jennie Gao" Date: Fri, 7 Sep 2007 03:13:11 -0400 Sent to CCL by: "Jennie Gao" [sci11075|*|gmail.com] Dear All, I came across some difficulties regarding the IR spectrum obtained by MS Modeling and would like to seek for some opinion from you. Recently i had calculated the IR spectrum by MS Modeling. I realized that the intensity was in kilometer permole (kmmol-1). How can i compare it with the experimental result where the intensity is in Absorbance (A)? Thank you so much for your assistance. Best Regards Jennie From owner-chemistry@ccl.net Fri Sep 7 09:25:01 2007 From: "Maria Rudbeck maru:_:physto.se" To: CCL Subject: CCL:G: gaussian keyword: freq=internal Message-Id: <-35099-070907083321-18038-TEM+QCqOohK9HgpMIymT9Q,,server.ccl.net> X-Original-From: "Maria Rudbeck" Date: Fri, 7 Sep 2007 08:33:18 -0400 Sent to CCL by: "Maria Rudbeck" [maru..physto.se] Dear CCLers, I have a question about gaussians keyword freq=internal. After running a job with the keyword the result is (excluding all normal modes and several more coordinates): ! Normal Mode 1 ! -------------------------- -------------------------- ! Name Definition Value Relative Weight (%) ! ------------------------------------------------------------------------------- ! R14 R(6,33) 0.0306 1.2 ! ! R16 R(7,30) -0.0459 1.8 ! My question is: what is value or more importantly what unit does it have? When asking the Gaussian technical support, they answer that the value is the projection of the normal mode onto the internal coordinates for the structure. And that the coordinates used are the redundant internal coordinates for that structure. But that does not really tell me what it is(?)! Best Regards, Maria From owner-chemistry@ccl.net Fri Sep 7 11:10:01 2007 From: "Andrew Turner andrew.turner- -ed.ac.uk" To: CCL Subject: CCL:G: gaussian keyword: freq=internal Message-Id: <-35100-070907104141-1815-y39BanZ7RKvz3T38LgOKrQ#%#server.ccl.net> X-Original-From: Andrew Turner Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Fri, 07 Sep 2007 15:06:10 +0100 MIME-Version: 1.0 Sent to CCL by: Andrew Turner [andrew.turner|,|ed.ac.uk] It is how much of that mode is on the internal coordinate listed. For the fragment you included: R14 <= Internal coordinate label R(6,33) <= Bond between atoms 6 and 33 0.0306 <= Displacement of normal mode along bond between atoms 6 and 33 is 0.0306 Angstroms 1.2 <= This is 1.2% of the total displacement vector magnitude for this mode Andy Maria Rudbeck maru:_:physto.se wrote: > Sent to CCL by: "Maria Rudbeck" [maru..physto.se] > Dear CCLers, > I have a question about gaussians keyword freq=internal. After running a job with the keyword the result is (excluding all normal modes and several more coordinates): > > ! Normal Mode 1 ! > -------------------------- > -------------------------- > ! Name Definition Value Relative Weight (%) > ! > ------------------------------------------------------------------------------- > ! R14 R(6,33) 0.0306 1.2 > ! > ! R16 R(7,30) -0.0459 1.8 > ! > > My question is: what is value or more importantly what unit does it have? > When asking the Gaussian technical support, they answer that the value is the projection of the normal mode onto the internal coordinates for the structure. And that the coordinates used are the redundant internal coordinates for that structure. But that does not really tell me what it is(?)! > > Best Regards, > Maria> > > > -- ================================== Dr Andrew R. Turner Research Computing Officer e: andrew.turner,,ed.ac.uk t: +44 (0)131 650 7748 w: http://www.eastchem.ac.uk/rcf icq: 370-899-715 p: School of Chemistry University of Edinburgh EH9 3JJ ================================== From owner-chemistry@ccl.net Fri Sep 7 11:44:01 2007 From: "Paul.M.Mathias ~ fluor.com" To: CCL Subject: CCL: InChI version1.02beta; introducing InChIKey Message-Id: <-35101-070907105800-4098-+e1Q5mSn6t/oBLctG/BMpQ*server.ccl.net> X-Original-From: Paul.M.Mathias,+,fluor.com Content-Type: multipart/alternative; boundary="=_alternative 004F2A188825734F_=" Date: Fri, 7 Sep 2007 07:24:37 -0700 MIME-Version: 1.0 Sent to CCL by: Paul.M.Mathias++fluor.com This is a multipart message in MIME format. --=_alternative 004F2A188825734F_= Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" 1.3% in a thousand million? Do you mean, "1.3 in a thousand million?" Paul Mathias "steve heller srheller[#]nist.gov" Sent by: owner-chemistry[-]ccl.net 09/06/2007 03:59 PM Please respond to "CCL Subscribers" To "Mathias, Paul M. " cc Subject CCL: InChI version1.02beta; introducing InChIKey Sent to CCL by: "steve heller" [srheller- -nist.gov] A new beta-release of the InChI software is now available from the IUPAC web site (www.iupac.org/inchi). The principal new features of this release are: (1) A fixed-length (25-character) condensed digital representation of the Identifier to be known asInChIKey. In particular, this will * facilitate web searching, previously complicated by unpredictable breaking of InChI character strings by search engines * allow development of a web-based InChI lookup service * permit an InChI representation to be stored in fixed length fields * make chemical structure database indexing easier * allow verification of InChI strings after network transmission. An example of InChI with its InChKey equivalent is shown below. There is a finite, but very small probability of finding two structures with the same InChIKey. For duplication of only the first block of 14 characters this is 1.3% in a thousand million, equivalent to a single collision in one of 75 databases of one thousand million compounds each. ___________________________________________________________ Caffeine: InChI=1/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 InChIKey=RYYVLZVUVIJVGH-UHFFFAOYAW First block (14 letters), encodes molecular skeleton (connectivity): RYYVLZVUVIJVGH Second block (8 letters), encodes proton positions (tautomers), stereochemistry, isotopes, reconnected layer: UHFFFAOY Flag character, indicates InChI version, presence/absence of fixed H layer,isotopes, and stereochemistry: A Check character: W ___________________________________________________________ (2) Restructured InChI-generating software that separates key steps in its creation from an input chemical structure file. Among other uses, this allows checking of intermediate results to enable easier testing and development of InChI-based applications. (3) Bug fixes designed to withstand malicious attempts to attack a Web server by providing a specially designed InChI string input to InChI binaries. We would welcome reports of your experiences with this new release and, of course, any problems. Alan McNaught (InChI project coordinator) Steve Heller Igor Pletnev Steve Stein Dmitrii Tchekhovskoihttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt------------------------------------------------------------ The information transmitted is intended only for the person or entity to which it is addressed and may contain proprietary, business-confidential and/or privileged material. If you are not the intended recipient of this message you are hereby notified that any use, review, retransmission, dissemination, distribution, reproduction or any action taken in reliance upon this message is prohibited. If you received this in error, please contact the sender and delete the material from any computer. Any views expressed in this message are those of the individual sender and may not necessarily reflect the views of the company. ------------------------------------------------------------ --=_alternative 004F2A188825734F_= Content-Transfer-Encoding: 7bit Content-Type: text/html; charset="us-ascii"
1.3% in a thousand million?

Do you mean, "1.3 in a thousand million?"

Paul Mathias

"steve heller srheller[#]nist.gov" <owner-chemistry[-]ccl.net>
Sent by: owner-chemistry[-]ccl.net
09/06/2007 03:59 PM
Please respond to "CCL Subscribers"

To	"Mathias, Paul M. " <paul.m.mathias[-]fluor.com>
cc
Subject	CCL: InChI version1.02beta; introducing InChIKey

Sent to CCL by: "steve heller" [srheller- -nist.gov] A new beta-release of the InChI software is now available from the IUPAC web site (www.iupac.org/inchi). The principal new features of this release are: (1) A fixed-length (25-character) condensed digital representation of the Identifier to be known asInChIKey. In particular, this will * facilitate web searching, previously complicated by unpredictable breaking of InChI character strings by search engines * allow development of a web-based InChI lookup service * permit an InChI representation to be stored in fixed length fields * make chemical structure database indexing easier * allow verification of InChI strings after network transmission. An example of InChI with its InChKey equivalent is shown below. There is a finite, but very small probability of finding two structures with the same InChIKey. For duplication of only the first block of 14 characters this is 1.3% in a thousand million, equivalent to a single collision in one of 75 databases of one thousand million compounds each. ___________________________________________________________ Caffeine: InChI=1/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 InChIKey=RYYVLZVUVIJVGH-UHFFFAOYAW First block (14 letters), encodes molecular skeleton (connectivity): RYYVLZVUVIJVGH Second block (8 letters), encodes proton positions (tautomers), stereochemistry, isotopes, reconnected layer: UHFFFAOY Flag character, indicates InChI version, presence/absence of fixed H layer,isotopes, and stereochemistry: A Check character: W ___________________________________________________________ (2) Restructured InChI-generating software that separates key steps in its creation from an input chemical structure file. Among other uses, this allows checking of intermediate results to enable easier testing and development of InChI-based applications. (3) Bug fixes designed to withstand malicious attempts to attack a Web server by providing a specially designed InChI string input to InChI binaries. We would welcome reports of your experiences with this new release and, of course, any problems. Alan McNaught (InChI project coordinator) Steve Heller Igor Pletnev Steve Stein Dmitrii Tchekhovskoi 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 Search Messages: http://www.ccl.net/htdig (login: ccl, Password: search) http://www.ccl.net/spammers.txt

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--=_alternative 004F2A188825734F_=-- From owner-chemistry@ccl.net Fri Sep 7 12:25:01 2007 From: "Noel O Boyle baoilleach[a]gmail.com" To: CCL Subject: CCL: IR spectrum by MS Modeling (Intensity kilometer per mole) Message-Id: <-35102-070907112711-24099-APXAUPT2ISiNCRvfz8GO2A:_:server.ccl.net> X-Original-From: "Noel O Boyle" Date: Fri, 7 Sep 2007 11:27:07 -0400 Sent to CCL by: "Noel O Boyle" [baoilleach^^^gmail.com] The units of epsilon, or molar absorptivity, are L mol-1 cm-1, which if you work it out is kmmol-1. In your experimental absorption plot, if you use a solution of known concentration, and you know the path length of your cell, you can work out epsilon at each wavelength given the Beer-Lambert law. (Not that if you want to calculate accurate epsilon values, you should change the concentration so that A is between 0.04 and 0.2 or so [I've forgotten the exact rule-of-thumb]) Regards, Noel (former inorganic chemist) From owner-chemistry@ccl.net Fri Sep 7 18:01:01 2007 From: "Igor Pletnev igor.pletnev=gmail.com" To: CCL Subject: CCL: InChI version1.02beta; introducing InChIKey Message-Id: <-35103-070907144941-17873-A0iLeKsJZzubnwvWgbhxXg-$-server.ccl.net> X-Original-From: "Igor Pletnev" Content-Type: multipart/alternative; boundary="----=_Part_1405_14030201.1189187150175" Date: Fri, 7 Sep 2007 13:45:50 -0400 MIME-Version: 1.0 Sent to CCL by: "Igor Pletnev" [igor.pletnev_-_gmail.com] ------=_Part_1405_14030201.1189187150175 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Paul, the situation is much better. 1.3% is the probability of a _single_ collision in a database of thousand million compounds. That is, the chances that two out of 10^9 structures will occasionally have the same 1st block of InChIKey are 1.3%. Statistically speaking, if you have 75 databases of 10^9 different structures each, you should expect a _single_ 1st block collision in one of those databases. (Note, however, that it is optimistic estimate which is based on the supposition that hash function used to obtain InChIKey - it is truncated SHA-256 - produces true random values with uniform distribution.) Regards, Igor Pletnev On 9/7/07, Paul.M.Mathias ~ fluor.com wrote: > > > 1.3% in a thousand million? > > Do you mean, "1.3 in a thousand million?" > > Paul Mathias > > > > > *"steve heller srheller[#]nist.gov" * > Sent by: owner-chemistry:_:ccl.net > 09/06/2007 03:59 PM > Please respond to "CCL Subscribers" To > "Mathias, Paul M. " cc > Subject > CCL: InChI version1.02beta; introducing InChIKey > > > > > > > Sent to CCL by: "steve heller" [srheller- -nist.gov] > A new beta-release of the InChI software is now available from the IUPAC > web site > (www.iupac.org/inchi). > > The principal new features of this release are: > > (1) A fixed-length (25-character) condensed digital representation of the > Identifier to be known asInChIKey. > In particular, this will > > * facilitate web searching, previously complicated by unpredictable > breaking of InChI character > strings by search engines > > * allow development of a web-based InChI lookup service > > * permit an InChI representation to be stored in fixed length fields > > * make chemical structure database indexing easier > > * allow verification of InChI strings after network transmission. > > An example of InChI with its InChKey equivalent is shown below. There is a > finite, but very small probability of finding two structures with the same > InChIKey. For duplication of only the first block of 14 characters this is > 1.3% in a thousand million, equivalent to a single collision in one of 75 > databases of one thousand million compounds each. > > ___________________________________________________________ > > Caffeine: > > InChI=1/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 > > > InChIKey=RYYVLZVUVIJVGH-UHFFFAOYAW > > First block (14 letters), encodes molecular skeleton (connectivity): > RYYVLZVUVIJVGH > > Second block (8 letters), encodes proton positions (tautomers), > stereochemistry, isotopes, > reconnected layer: UHFFFAOY > > Flag character, indicates InChI version, presence/absence of fixed H > layer,isotopes, and > > stereochemistry: A > > Check character: W > > ___________________________________________________________ > > (2) Restructured InChI-generating software that separates key steps in its > creation from an input chemical structure file. Among other uses, this > allows checking of intermediate results to enable easier testing and > development of InChI-based applications. > > (3) Bug fixes designed to withstand malicious attempts to attack a Web > server by providing a specially designed InChI string input to InChI > binaries. > > We would welcome reports of your experiences with this new release and, of > course, any problems. > > Alan McNaught > (InChI project coordinator) > Steve Heller > Igor Pletnev > Steve Stein > Dmitrii Tchekhovskoi> > > > > > ------------------------------------------------------------ > The information transmitted is intended only for the person > or entity to which it is addressed and may contain > proprietary, business-confidential and/or privileged material. > If you are not the intended recipient of this message you are > hereby notified that any use, review, retransmission, dissemination, > distribution, reproduction or any action taken in reliance upon > this message is prohibited. If you received this in error, please > contact the sender and delete the material from any computer. > > Any views expressed in this message are those of the individual > sender and may not necessarily reflect the views of the company. > ------------------------------------------------------------ > > ------=_Part_1405_14030201.1189187150175 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline

Paul,

the situation is much better.

1.3% is the probability of a _single_ collision in a database of thousand million compounds.

That is, the chances that two out of 10^9 structures will occasionally have the same 1st block of InChIKey are 1.3%.

Statistically speaking, if you have 75 databases of 10^9 different structures each, you should expect a _single_ 1st block collision in one of those databases.

(Note, however, that it is optimistic estimate which is based on the supposition that hash function used to obtain InChIKey - it is truncated SHA-256 - produces true random values with uniform distribution.)

Regards,

Igor Pletnev

On 9/7/07, Paul.M.Mathias ~ fluor.com <owner-chemistry{=}ccl.net> wrote:

1.3% in a thousand million?

Do you mean, "1.3 in a thousand million?"

Paul Mathias

"steve heller srheller[#]nist.gov" <owner-chemistry:_:ccl.net>
Sent by: owner-chemistry:_:ccl.net
09/06/2007 03:59 PM
Please respond to "CCL Subscribers"

To
"Mathias, Paul M. " <paul.m.mathias:_:fluor.com>

cc

Subject
CCL: InChI version1.02beta; introducing InChIKey

Sent to CCL by: "steve heller" [srheller- - nist.gov] A new beta-release of the InChI software is now available from the IUPAC web site (www.iupac.org/inchi ). The principal new features of this release are: (1) A fixed-length (25-character) condensed digital representation of the Identifier to be known asInChIKey. In particular, this will * facilitate web searching, previously complicated by unpredictable breaking of InChI character strings by search engines * allow development of a web-based InChI lookup service * permit an InChI representation to be stored in fixed length fields * make chemical structure database indexing easier * allow verification of InChI strings after network transmission. An example of InChI with its InChKey equivalent is shown below. There is a finite, but very small probability of finding two structures with the same InChIKey. For duplication of only the first block of 14 characters this is 1.3% in a thousand million, equivalent to a single collision in one of 75 databases of one thousand million compounds each. ___________________________________________________________ Caffeine: InChI=1/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 InChIKey=RYYVLZVUVIJVGH-UHFFFAOYAW First block (14 letters), encodes molecular skeleton (connectivity): RYYVLZVUVIJVGH Second block (8 letters), encodes proton positions (tautomers), stereochemistry, isotopes, reconnected layer: UHFFFAOY Flag character, indicates InChI version, presence/absence of fixed H layer,isotopes, and stereochemistry: A Check character: W ___________________________________________________________ (2) Restructured InChI-generating software that separates key steps in its creation from an input chemical structure file. Among other uses, this allows checking of intermediate results to enable easier testing and development of InChI-based applications. (3) Bug fixes designed to withstand malicious attempts to attack a Web server by providing a specially designed InChI string input to InChI binaries. We would welcome reports of your experiences with this new release and, of course, any problems. Alan McNaught (InChI project coordinator) Steve Heller Igor Pletnev Steve Stein Dmitrii Tchekhovskoi http://www.ccl.net/cgi-bin/ccl/send_ccl_message http://www.ccl.net/chemistry/sub_unsub.shtml Search Messages: http://www.ccl.net/htdig (login: ccl, Password: search)
------------------------------------------------------------ The information transmitted is intended only for the person or entity to which it is addressed and may contain proprietary, business-confidential and/or privileged material. If you are not the intended recipient of this message you are hereby notified that any use, review, retransmission, dissemination, distribution, reproduction or any action taken in reliance upon this message is prohibited. If you received this in error, please contact the sender and delete the material from any computer. Any views expressed in this message are those of the individual sender and may not necessarily reflect the views of the company. ------------------------------------------------------------

------=_Part_1405_14030201.1189187150175-- From owner-chemistry@ccl.net Fri Sep 7 18:52:01 2007 From: "Gustavo L.C. Moura gustavo++mercury.chem.pitt.edu" To: CCL Subject: CCL: Semiempirical Electron Affinities Message-Id: <-35104-070907184914-3622-SBxvc/JAXOs2+LjD45Y4zQ#%#server.ccl.net> X-Original-From: "Gustavo L.C. Moura" Date: Fri, 7 Sep 2007 18:49:11 -0400 Sent to CCL by: "Gustavo L.C. Moura" [gustavo-,-mercury.chem.pitt.edu] Dear CCL readers, I have been asking myself how I can obtain reliable values for the electron affinities of organic molecules employing semiempirical methods like AM1, PM3 or RM1. What I mean is that these semiempirical methods were parameterized to yield good values for the ionization potentials (it is part of their parameterization process). But, what about electron affinity? Should I also use Koopmans like in the case of ionization potentials? What are your opinions? Thank you very much in advance. Sincerely yours, Gustavo L.C. Moura gustavo|a|mercury.chem.pitt.edu From owner-chemistry@ccl.net Fri Sep 7 23:31:00 2007 From: "Kaci Tizi_Ouzou kaci.tiziouzou##gmail.com" To: CCL Subject: CCL:G: g03: hypervalent warning!!?? Message-Id: <-35105-070907231550-15179-0G9GMabWqH2NXwIPQ/GM+g%server.ccl.net> X-Original-From: "Kaci Tizi_Ouzou" Content-Type: multipart/alternative; boundary="----=_Part_4162_20267271.1189221343787" Date: Fri, 7 Sep 2007 21:15:43 -0600 MIME-Version: 1.0 Sent to CCL by: "Kaci Tizi_Ouzou" [kaci.tiziouzou:+:gmail.com] ------=_Part_4162_20267271.1189221343787 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Greetings all, I am trying to optimize a complex: CO --- TiCl2 and when I ran g03 it gave me the following message (which I do not understand!) Warning: Cl atom 2 may be hypervalent but has no d functions and the same warning goes for the 2nd Chlorine. Does anybody know what this message is all about (and if there is a known solution) to make geometry optimization complete. Thanks all, Kass ------=_Part_4162_20267271.1189221343787 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline

Greetings all,

I am trying to optimize a complex: CO --- TiCl2 and when I ran g03 it gave me the following message (which I do not understand!)

Warning: Cl atom 2 may be hypervalent but has no d functions

and the same warning goes for the 2nd Chlorine.

Does anybody know what this message is all about (and if there is a known solution) to make geometry optimization complete.

Thanks all,

Kass

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