From owner-chemistry@ccl.net Thu Jan 20 00:49:01 2011 From: "prakash surya tarzan11_11^yahoo.com" To: CCL Subject: CCL: spin contamination Message-Id: <-43704-110119084704-22099-dcq7qtr4HNCDMTlX8iFxLA|*|server.ccl.net> X-Original-From: "prakash surya" Date: Wed, 19 Jan 2011 08:47:01 -0500 Sent to CCL by: "prakash surya" [tarzan11_11^-^yahoo.com] Hi all a small doubt. The wavefunction obtained as a slater determinant under UHF is essentially not a eigen function of the spin operator s^2. so, higher the value of the , it signifies the mixing of higher exited states contributed by higher spin states and the wave functions has lesser physical significance. right ...!!! so my question is how much of is OK , since during my gaussuian calcualtions i some times observe a as much as 2.0 thanx in advance pls let me know if i am wrong any way ..:) email: tarzan11_11^yahoo.com From owner-chemistry@ccl.net Thu Jan 20 01:44:00 2011 From: "Georg Lefkidis lefkidis++physik.uni-kl.de" To: CCL Subject: CCL: spin contamination Message-Id: <-43705-110120014042-21599-VbpTwCKsLUDflnEjpc8CtA(-)server.ccl.net> X-Original-From: "Georg Lefkidis" Content-Transfer-Encoding: 7bit Content-Type: text/plain; format=flowed; charset="utf-8" Date: Thu, 20 Jan 2011 07:40:15 +0100 Mime-Version: 1.0 Sent to CCL by: "Georg Lefkidis" [lefkidis a physik.uni-kl.de] Dear Prakash, the problem of the UHF is that it still neglects correlations. That means that when virtual excitations are included you will most probably get a wavefunction with lower energy for a clear cut expectation value of . UHF tends to increase because it considers not "completely paired" electrons. However even more unpaired electrons when treated in a CI way can give lower multiplicities than the maximum possible. So you can obtain a singlet with two unpaired electrons \frac{(|ab>-|ba>)}{\sqrt{2}}, and this cannot be found with a single-determinant method like RHF, ROHF or UHF. Therefore high spin contamination can be an indication, but is to be treated with caution. A typical example is a molecule with antiferromagnetic coupling. It is always better to check it with an adequate method before making a statement. Besides the more unpaired electrons the more possible that UHF will converge to a high multiplicity value. For triplets a value of around 2 is a strong indication, but a value of 2.5 still does not mean much if not checked with a CI (or CI-derivative) method. Cheers George prakash surya tarzan11_11^yahoo.com writes: > > Sent to CCL by: "prakash surya" [tarzan11_11^-^yahoo.com] > Hi all > a small doubt. > The wavefunction obtained as a slater determinant under UHF is essentially not > a eigen function of the spin operator s^2. so, higher the value of the , > it signifies the mixing of higher exited states contributed by higher spin > states and the wave functions has lesser physical significance. right ...!!! > so my question is how much of is OK , since during my gaussuian > calcualtions i some times observe a as much as 2.0 > > thanx in advance > pls let me know if i am wrong any way ..:) > email: tarzan11_11_._yahoo.com> > --------------------------------------------------------------- Dr. Georg Lefkidis E-mail:lefkidis(at)physik(dot)uni(dash)kl(dot)de University of Kaiserslautern Tel. +49 631 205 3207 Department of Physics Fax: +49 631 205 3907 PO Box 3049 67653 Kaiserslautern Germany --------------------------------------------------------------- From owner-chemistry@ccl.net Thu Jan 20 02:18:00 2011 From: "Marcel Swart marcel.swart-,-icrea.cat" To: CCL Subject: CCL: spin contamination Message-Id: <-43706-110120015444-3314-c0o4bspbQILXG1NVgrx67g~!~server.ccl.net> X-Original-From: Marcel Swart Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Thu, 20 Jan 2011 07:54:48 +0100 Mime-Version: 1.0 (Apple Message framework v1082) Sent to CCL by: Marcel Swart [marcel.swart-.-icrea.cat] A value of 2.0 is perfect, if you're studying a triplet. If not, then you have a serious problem. M. On 19 Jan 2011, at 14:47, prakash surya tarzan11_11^yahoo.com wrote: > Sent to CCL by: "prakash surya" [tarzan11_11^-^yahoo.com] > Hi all > a small doubt. > The wavefunction obtained as a slater determinant under UHF is essentially not > a eigen function of the spin operator s^2. so, higher the value of the , > it signifies the mixing of higher exited states contributed by higher spin > states and the wave functions has lesser physical significance. right ...!!! > so my question is how much of is OK , since during my gaussuian > calcualtions i some times observe a as much as 2.0 > > thanx in advance > pls let me know if i am wrong any way ..:) > email: tarzan11_11_._yahoo.com =================================== dr. Marcel Swart ICREA Research Professor at Institut de Química Computacional Universitat de Girona Facultat de Cičncies Campus Montilivi 17071 Girona Catalunya (Spain) tel +34-972-418861 fax +34-972-418356 e-mail marcel.swart:-:icrea.cat marcel.swart:-:udg.edu web http://www.marcelswart.eu =================================== From owner-chemistry@ccl.net Thu Jan 20 05:53:00 2011 From: "Lukman Olawale Olasunkanmi waleolasunkanmi : gmail.com" To: CCL Subject: CCL: Help on articles Message-Id: <-43707-110120053354-30684-z3lSiQOT11UlH+jNO7t6RA,+,server.ccl.net> X-Original-From: Lukman Olawale Olasunkanmi Content-Type: multipart/alternative; boundary=0016e65a073ec597fb049a44aa3a Date: Thu, 20 Jan 2011 10:33:40 +0000 MIME-Version: 1.0 Sent to CCL by: Lukman Olawale Olasunkanmi [waleolasunkanmi(~)gmail.com] --0016e65a073ec597fb049a44aa3a Content-Type: text/plain; charset=ISO-8859-1 Dear All, I need some reference data as benchmarks for my results. Does any one know of articles where I can get data like: Heat of formation, enthalpy, entropy, free energy, HOMO-LUMO energies, Ionization potential, Dipole moment etc. of phenanthroline and its metal complexes (Fe2+, Pt2+, Ni2+ etc.), preferably computed with semi empirical methods (AM1, PM3 etc.). Experimental or data from any other computational methods would also be okay. thank you in anticipation. -- Olasunkanmi Lukman Olawale Department of Chemistry, Obafemi Awolowo University, Ile-Ife, Nigeria. +234-08052401564 --0016e65a073ec597fb049a44aa3a Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear All,
I need some reference data as benchmarks for my results.
Do= es any one know of articles where I can get data like: Heat of formation, e= nthalpy, entropy, free energy, HOMO-LUMO energies, Ionization potential, Di= pole moment etc. of phenanthroline and its metal complexes (Fe2+, Pt2+, Ni2= + etc.), preferably computed with semi empirical methods (AM1, PM3 etc.). E= xperimental or data from any other computational methods would also be okay= .
thank you in anticipation.

--
Olasunkanmi Lukman O= lawale
Department of Chemistry,
Obafemi Awolowo University,
Ile-If= e, Nigeria.
+234-08052401564
--0016e65a073ec597fb049a44aa3a-- From owner-chemistry@ccl.net Thu Jan 20 06:59:00 2011 From: "Bruce Palfey brupalf a umich.edu" To: CCL Subject: CCL: Help on articles Message-Id: <-43708-110120065640-12524-QEOs90hWdjt8G9H28b8s0w::server.ccl.net> X-Original-From: Bruce Palfey Content-Type: multipart/alternative; boundary=Apple-Mail-183--610204452 Date: Thu, 20 Jan 2011 06:56:15 -0500 Mime-Version: 1.0 (Apple Message framework v1082) Sent to CCL by: Bruce Palfey [brupalf- -umich.edu] --Apple-Mail-183--610204452 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=us-ascii Experimental thermodynamic data for the formation of many complexes can = be found in: Christensen, J. J., Hansen, L. D., & Izatt, R. M. (1983) = "Handbook of Metal Ligand Heats and Related Thermodynamic Quantities", = Marcel Dekker, NY. ciao, Bruce Bruce A. Palfey Associate Professor & Associate Director, Chemical Biology Ph.D. Program Department of Biological Chemistry University of Michigan Medical School 5220E MSRB III 1150 W. Medical Center Drive Ann Arbor, MI 48109-5606 (734) 615-2452 brupalf!=!umich.edu http://www.biochem.med.umich.edu/?q=3Dpalfey http://www.chembio.umich.edu/people/palfey.html On Jan 20, 2011, at 5:33 AM, Lukman Olawale Olasunkanmi waleolasunkanmi = : gmail.com wrote: > Dear All, > I need some reference data as benchmarks for my results. > Does any one know of articles where I can get data like: Heat of = formation, enthalpy, entropy, free energy, HOMO-LUMO energies, = Ionization potential, Dipole moment etc. of phenanthroline and its metal = complexes (Fe2+, Pt2+, Ni2+ etc.), preferably computed with semi = empirical methods (AM1, PM3 etc.). Experimental or data from any other = computational methods would also be okay. > thank you in anticipation. >=20 > --=20 > Olasunkanmi Lukman Olawale > Department of Chemistry, > Obafemi Awolowo University, > Ile-Ife, Nigeria. > +234-08052401564 --Apple-Mail-183--610204452 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=us-ascii

ciao,
Bruce

Bruce A. Palfey
Associate Professor = &
Associate Director, Chemical Biology Ph.D. = Program
Department of Biological Chemistry
University of Michigan = Medical School
5220E MSRB III
1150 W. Medical Center Drive
Ann = Arbor, MI 48109-5606
(734) 615-2452
brupalf!=!umich.edu

http://www.biochem.m= ed.umich.edu/?q=3Dpalfey
http://www.chembi= o.umich.edu/people/palfey.html




On Jan = 20, 2011, at 5:33 AM, Lukman Olawale Olasunkanmi waleolasunkanmi : gmail.com wrote:

Dear = All,
I need some reference data as benchmarks for my results.
Does = any one know of articles where I can get data like: Heat of formation, = enthalpy, entropy, free energy, HOMO-LUMO energies, Ionization = potential, Dipole moment etc. of phenanthroline and its metal complexes = (Fe2+, Pt2+, Ni2+ etc.), preferably computed with semi empirical methods = (AM1, PM3 etc.). Experimental or data from any other computational = methods would also be okay.
thank you in anticipation.

--
Olasunkanmi = Lukman Olawale
Department of Chemistry,
Obafemi Awolowo = University,
Ile-Ife, Nigeria.
+234-08052401564

= --Apple-Mail-183--610204452-- From owner-chemistry@ccl.net Thu Jan 20 11:54:00 2011 From: "Dennis Sprous dsprous=-=redpointbio.com" To: CCL Subject: CCL: InChi converters Message-Id: <-43709-110120115241-2765-Xz6VXRcPom54T6vxWSY95g^^^server.ccl.net> X-Original-From: "Dennis Sprous" Date: Thu, 20 Jan 2011 11:52:39 -0500 Sent to CCL by: "Dennis Sprous" [dsprous()redpointbio.com] Dear All: I am interested in experiences with InChi to SDF or InChi to SMILES programs. I am using OpenBabel 2.3.0 which is doing OK. I am just wondering if there are other utilities out there. -- Den From owner-chemistry@ccl.net Thu Jan 20 13:24:01 2011 From: "Cheri Ann McFerrin cmcfer1..lsu.edu" To: CCL Subject: CCL: lanl2dz basis set: GAMESS vs G09 Message-Id: <-43710-110120132240-5844-WHMdOwdiAMMuaDJQp+4Mzg#,#server.ccl.net> X-Original-From: "Cheri Ann McFerrin" Date: Thu, 20 Jan 2011 13:22:38 -0500 Sent to CCL by: "Cheri Ann McFerrin" [cmcfer1{:}lsu.edu] Hi Everyone: The Lanl2dz basis for Copper at the EMSL basis set exchange (pnl.gov) in GAMESS-US format versus the Lanl2dz basis for Copper using G09 are different. I am copying the coefficients & exponents here for convenience, separated by asterisks. Can anyone tell me why the Lanl2dz basis is not consistent with respect to GAMESS & G09? We are getting different equilibrium geometries and eneriges as a result. Thank you!! Dr. Cheri McFerrin, LSU Dept of Chemistry, Baton Rouge, LA USA *********************************************************************************** ! LANL2DZ ECP EMSL Basis Set Exchange Library 1/20/11 10:05 AM ! Elements References ! -------- ---------- ! H - Ne: T. H. Dunning Jr. and P. J. Hay, in Methods of Electronic Structure ! Theory, Vol. 2, H. F. Schaefer III, ed., PLENUM PRESS (1977) ! Na - Hg: P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 270 (1985). ! P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 284 (1985). ! P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 299 (1985). $DATA COPPER S 3 1 8.1760000 -0.4210260 2 2.5680000 0.7385924 3 0.9587000 0.5525692 S 4 1 8.1760000 0.1787665 2 2.5680000 -0.3592273 3 0.9587000 -0.4704825 4 0.1153000 1.0807407 S 1 1 0.0396000 1.0000000 P 3 1 25.6300000 -0.0489173 2 3.1660000 0.6272854 3 1.0230000 0.4716188 P 1 1 0.0860000 1.0000000 P 1 1 0.0240000 1.0000000 D 4 1 41.3400000 0.0465424 2 11.4200000 0.2227824 3 3.8390000 0.4539059 4 1.2300000 0.5314769 D 1 1 0.3102000 1.0000000 $END ! Elements References ! -------- ---------- ! Na - Hg: P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 270 (1985). ! P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 284 (1985). ! P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 299 (1985). $ECP CU-ECP GEN 10 2 3 ----- d potential ----- -10.0000000 1 511.9951763 -72.5548282 2 93.2801074 -12.7450231 2 23.2206669 4 ----- s-d potential ----- 3.0000000 0 173.1180854 23.8351825 1 185.2419886 473.8930488 2 73.1517847 157.6345823 2 14.6884157 4 ----- p-d potential ----- 5.0000000 0 100.7191369 6.4990936 1 130.8345665 351.4605395 2 53.8683720 85.5016036 2 14.0989469 $END *********************from G09 output after using lanl2dz 6d********************************* S 3 1.00 0.000000000000 0.2568000000D+01 -0.4632439327D-01 0.9587000000D+00 -0.2394893745D+00 0.1153000000D+00 0.1097356778D+01 S 3 1.00 0.000000000000 0.8176000000D+01 -0.4210259893D+00 0.2568000000D+01 0.7385923813D+00 0.9587000000D+00 0.5525691860D+00 S 1 1.00 0.000000000000 0.3960000000D-01 0.1000000000D+01 P 3 1.00 0.000000000000 0.2563000000D+02 -0.4891730019D-01 0.3166000000D+01 0.6272854025D+00 0.1023000000D+01 0.4716188019D+00 P 1 1.00 0.000000000000 0.8600000000D-01 0.1000000000D+01 P 1 1.00 0.000000000000 0.2400000000D-01 0.1000000000D+01 D 4 1.00 0.000000000000 0.4134000000D+02 0.4654240160D-01 0.1142000000D+02 0.2227824077D+00 0.3839000000D+01 0.4539059156D+00 0.1230000000D+01 0.5314769183D+00 D 1 1.00 0.000000000000 0.3102000000D+00 0.1000000000D+01 ************************************************************** From owner-chemistry@ccl.net Thu Jan 20 13:59:00 2011 From: "Wolf Ihlenfeldt wdi : xemistry.com" To: CCL Subject: CCL: InChi converters Message-Id: <-43711-110120133622-15983-vbH2zZ0RnbzORZ4KPmbKtg^-^server.ccl.net> X-Original-From: Wolf Ihlenfeldt Content-Type: multipart/alternative; boundary=001636c5a85ef96fe9049a4b64ea Date: Thu, 20 Jan 2011 19:35:14 +0100 MIME-Version: 1.0 Sent to CCL by: Wolf Ihlenfeldt [wdi%a%xemistry.com] --001636c5a85ef96fe9049a4b64ea Content-Type: text/plain; charset=UTF-8 The CACTVS toolkit (www.xemistry.com) has full support for computing and decoding InChI strings (with or without AuxInfo) and InChIKeys (both old-style and new-style). For SDF, this includes capabilities to produce nice 2D layouts (critical for stereochemistry) which in our opinion are clearly superior to Babel output. For commercial customers, there is also a turn-key converter application which includes full InChI I/O support, plus support for many formats which are not supported by Babel. On Thu, Jan 20, 2011 at 5:52 PM, Dennis Sprous dsprous=-=redpointbio.com < owner-chemistry_-_ccl.net> wrote: > > Sent to CCL by: "Dennis Sprous" [dsprous()redpointbio.com] > > Dear All: > > I am interested in experiences with InChi to SDF or InChi to SMILES > programs. I am using OpenBabel 2.3.0 which is doing OK. I am just > wondering if there are other utilities out there. > > -- Den> > > -- Wolf-D. Ihlenfeldt, Xemistry GmbH www.xemistry.com --001636c5a85ef96fe9049a4b64ea Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable The CACTVS toolkit (www.xemistry.com) has full support for computing and decoding InChI strings (with or witho= ut AuxInfo) and InChIKeys (both old-style and new-style). For SDF, this inc= ludes capabilities to produce nice 2D layouts (critical for stereochemistry= ) which in our opinion are clearly superior to Babel output.

For commercial customers, there is also a turn-key converter applicatio= n which includes full InChI I/O=C2=A0 support, plus support for many format= s which are not supported by Babel.


O= n Thu, Jan 20, 2011 at 5:52 PM, Dennis Sprous dsprous=3D-=3Dredpointbio.com <owner-chemistry_-_ccl.net> wrote:=

Sent to CCL by: "Dennis =C2=A0Sprous" [dsprous()redpointbio.com]

Dear All:

I am interested in experiences with InChi to SDF or InChi to SMILES program= s. =C2=A0I am using OpenBabel 2.3.0 which is doing OK. =C2=A0I am just wond= ering if there are other utilities out there.

-- Den



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--
Wolf-D. Ihlenfeldt, Xem= istry GmbH
www.xem= istry.com

--001636c5a85ef96fe9049a4b64ea-- From owner-chemistry@ccl.net Thu Jan 20 17:23:01 2011 From: "Jason D Acchioli jdacchio---gmail.com" To: CCL Subject: CCL:G: Gaussian on Centos? Message-Id: <-43712-110120145308-23018-qS6plcWYF8QzBj+JNls9iw#,#server.ccl.net> X-Original-From: "Jason D'Acchioli" Content-Type: multipart/alternative; boundary=00163630f5375a2c29049a4c79c9 Date: Thu, 20 Jan 2011 13:52:30 -0600 MIME-Version: 1.0 Sent to CCL by: "Jason D'Acchioli" [jdacchio+*+gmail.com] --00163630f5375a2c29049a4c79c9 Content-Type: text/plain; charset=ISO-8859-1 Hi Daniel, Both Gaussian and Gaussview will run on CentOS; I've got it working on an Altix XE310 in my lab. A word of warning, though; if you get Gaussview, it will only run on CentOS or Redhat. It doesn't run on Ubuntu, or any other open-source Linux flavor (easily, at least). Be well, Jason Jason S. D'Acchioli Assistant Professor of Chemistry University of Wisconsin-Stevens Point On Wed, Jan 19, 2011 at 11:06 AM, Daniel Strahs dstrahs|pace.edu < owner-chemistry*o*ccl.net> wrote: > > Sent to CCL by: Daniel Strahs [dstrahs**pace.edu] > Hello colleagues: > > Has any one had any experience installing Gaussian for Linux/Red Hat > Enterprise on the Centos OS? The binary compatibility with RedHat > interests us. > > Thanks for any responses! > > -- > Daniel B. Strahs > Associate Professor > Biology and Health Sciences Department > Pace University, New York> > > --00163630f5375a2c29049a4c79c9 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi Daniel,

Both Gaussian and Gaussview will run on CentOS; I've = got it working on an Altix XE310 in my lab. A word of warning, though; if y= ou get Gaussview, it will only run on CentOS or Redhat. It doesn't run = on Ubuntu, or any other open-source Linux flavor (easily, at least).

Be well,

Jason

Jason S. D'Acchioli
Assistant Profe= ssor of Chemistry
University of Wisconsin-Stevens Point

On Wed, Jan 19, 2011 at 11:06 AM, Daniel Strahs dstrahs|= pace.edu <owner-chemistry*o*ccl.net> wrote= :

Sent to CCL by: Daniel Strahs [dstrahs**pace.edu]
Hello colleagues:

Has any one had any experience installing Gaussian for Linux/Red Hat
Enterprise on the Centos OS? The binary compatibility with RedHat
interests us.

Thanks for any responses!

--
Daniel B. Strahs
Associate Professor
Biology and Health Sciences Department
Pace University, New York



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--00163630f5375a2c29049a4c79c9-- From owner-chemistry@ccl.net Thu Jan 20 17:58:01 2011 From: "richard apodaca rich_apodaca^yahoo.com" To: CCL Subject: CCL: InChi converters Message-Id: <-43713-110120140610-548-B9IqUzRrEs1IkdhyOR9K/A_._server.ccl.net> X-Original-From: richard apodaca Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Thu, 20 Jan 2011 11:05:52 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: richard apodaca [rich_apodaca:_:yahoo.com] Hello Den, Ninja is an open source toolkit for parsing InChIs: http://depth-first.com/articles/2007/01/12/decoding-inchis-an-introduction-to-ninja/ It can be used as a command-line tool to report the structure of an InChI. Ninja can also be used as a library for writing InChI parsers. Ninja was developed from scratch using the InChI technical documentation. As such, it's the only implementation of an InChI parser that I'm aware of that's fully independent of the IUPAC InChI code. Best regards, Rich ___________________________________ Richard L. Apodaca http://depth-first.com Blog http://metamolecular.com Company --- On Thu, 1/20/11, Dennis Sprous dsprous=-=redpointbio.com wrote: > From: Dennis Sprous dsprous=-=redpointbio.com > Subject: CCL: InChi converters > To: "Apodaca, Rich " > Date: Thursday, January 20, 2011, 8:52 AM > > Sent to CCL by: "Dennis  Sprous" > [dsprous()redpointbio.com] > > Dear All: > > I am interested in experiences with InChi to SDF or InChi > to SMILES programs.  I am using OpenBabel 2.3.0 which > is doing OK.  I am just wondering if there are other > utilities out there.  > > -- Den > > > > -= This is automatically added to each message by the > mailing script =- > To recover the email address of the author of the message, > please change > the strange characters on the top line to the |-| sign. You > can also> > E-mail to subscribers: CHEMISTRY|-|ccl.net > or use: >      > > E-mail to administrators: CHEMISTRY-REQUEST|-|ccl.net > or use >      >      >      > > > From owner-chemistry@ccl.net Thu Jan 20 18:33:01 2011 From: "Geoffrey Hutchison geoffh],[pitt.edu" To: CCL Subject: CCL: complexes Message-Id: <-43714-110120163509-26306-Su6PSnpgL+44fomx1Q5LfQ-,-server.ccl.net> X-Original-From: Geoffrey Hutchison Content-Transfer-Encoding: 8bit Content-type: text/plain; charset=us-ascii Date: Thu, 20 Jan 2011 16:34:53 -0500 MIME-version: 1.0 (Apple Message framework v1082) Sent to CCL by: Geoffrey Hutchison [geoffh|,|pitt.edu] > I discover that optimization with Avogadro gives varying coordinates and energies of the molecule with continuous click on the optimization option. > How do I know when to stop optimizing? Because the coordinates I use in MOPAC calculations is the determinant of the accuracy of my results. You are referring to the "auto-optimize" feature in Avogadro. This will continue to apply a particular force field method. In part, this provides interactive manipulation for a crude "dynamics" method (e.g., convert cyclohexane from chair to boat). It also allows you to modify the molecule while optimizing. In general, if the energy appears stable, you are likely in a local minima and can submit to MOPAC or another program. If you don't like the interactive optimization, Avogadro also offers a more traditional "Optimize Geometry" which will take a set number of steps (e.g., up to 500) and will stop early if the gradient or energy converges. Hope that helps, -Geoff --- Prof. Geoffrey Hutchison Department of Chemistry University of Pittsburgh tel: (412) 648-0492 email: geoffh..pitt.edu web: http://hutchison.chem.pitt.edu/ From owner-chemistry@ccl.net Thu Jan 20 21:04:00 2011 From: "Jason Swails swails%qtp.ufl.edu" To: CCL Subject: CCL:G: Gaussian on Centos? Message-Id: <-43715-110120180707-31052-9whWpCCMagMLNHD/2rmRyQ:-:server.ccl.net> X-Original-From: Jason Swails Content-Type: multipart/alternative; boundary=001517503b265e946c049a4f30c4 Date: Thu, 20 Jan 2011 18:06:51 -0500 MIME-Version: 1.0 Sent to CCL by: Jason Swails [swails!A!qtp.ufl.edu] --001517503b265e946c049a4f30c4 Content-Type: text/plain; charset=ISO-8859-1 On Thu, Jan 20, 2011 at 2:52 PM, Jason D Acchioli jdacchio---gmail.com < owner-chemistry]*[ccl.net> wrote: > Hi Daniel, > > Both Gaussian and Gaussview will run on CentOS; I've got it working on an > Altix XE310 in my lab. A word of warning, though; if you get Gaussview, it > will only run on CentOS or Redhat. It doesn't run on Ubuntu, or any other > open-source Linux flavor (easily, at least). ooh! A challenge! Were it not for the hefty price tag I'd give it a go. An ubuntu thread that may be helpful: http://ubuntuforums.org/showthread.php?t=634578 In any case, Linux is Linux, so I can't imagine it's completely incompatible with other flavors. It may be necessary to install additional packages with the proper library versions. As a side-note, SUSE 10 is listed as a supported platform if an additional package is installed. All the best, Jason > > Be well, > > Jason > > Jason S. D'Acchioli > Assistant Professor of Chemistry > University of Wisconsin-Stevens Point > > On Wed, Jan 19, 2011 at 11:06 AM, Daniel Strahs dstrahs|pace.edu < > owner-chemistry],[ccl.net> wrote: > >> >> Sent to CCL by: Daniel Strahs [dstrahs**pace.edu] >> Hello colleagues: >> >> Has any one had any experience installing Gaussian for Linux/Red Hat >> Enterprise on the Centos OS? The binary compatibility with RedHat >> interests us. >> >> Thanks for any responses! >> >> -- >> Daniel B. Strahs >> Associate Professor >> Biology and Health Sciences Department >> Pace University, New York>> E-mail to subscribers: CHEMISTRY],[ccl.net or use:>> >> E-mail to administrators: CHEMISTRY-REQUEST],[ccl.net or use>> >> >> > -- Jason M. Swails Quantum Theory Project, University of Florida Ph.D. Graduate Student 352-392-4032 --001517503b265e946c049a4f30c4 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable

On Thu, Jan 20, 2011 at 2:52 PM, Jason D= Acchioli jdacchio---gmail.com = <owner-chem= istry]*[ccl.net> wrote:
Hi Daniel,

Both Gaussian and Gaussvi= ew will run on CentOS; I've got it working on an Altix XE310 in my lab.= A word of warning, though; if you get Gaussview, it will only run on CentO= S or Redhat. It doesn't run on Ubuntu, or any other open-source Linux f= lavor (easily, at least).

ooh! A challenge! =A0Were it not for the hefty price ta= g I'd give it a go. =A0An ubuntu thread that may be helpful: =A0http://ubuntuforums.= org/showthread.php?t=3D634578

In any case, Linux is Linux, so I can't imagine it&= #39;s completely incompatible with other flavors. =A0It may be necessary to= install additional packages with the proper library versions.

As a side-note, SUSE 10 is listed as a supported platform if= an additional package is installed.

All the best,=
Jason



Be well,

Jason

Jason S. D'Acchioli
Assistant Profe= ssor of Chemistry
University of Wisconsin-Stevens Point

On Wed, Jan 19, 2011 at 11:06 AM, Daniel Strahs dstrahs|= pace.edu <owner-= chemistry],[ccl.net> wrote:

Sent to CCL by: Daniel Strahs [dstrahs**pace.edu]
Hello colleagues:

Has any one had any experience installing Gaussian for Linux/Red Hat
Enterprise on the Centos OS? The binary compatibility with RedHat
interests us.

Thanks for any responses!

--
Daniel B. Strahs
Associate Professor
Biology and Health Sciences Department
Pace University, New York



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--
Jason M. Swails
Quan= tum Theory Project,
University of Florida
Ph.D. Graduate Student
3= 52-392-4032
--001517503b265e946c049a4f30c4--