From owner-chemistry@ccl.net Sun Nov 22 00:13:01 2009 From: "qiancheng shen qianchengshen * gmail.com" To: CCL Subject: CCL: How can I find the HOMO from the MOPAC output?? Message-Id: <-40745-091121223733-18132-yF4m9TLwGTVxRbUYOvFdsw]_[server.ccl.net> X-Original-From: qiancheng shen Content-Type: multipart/alternative; boundary=0016e6470d9c354b1a0478ed6dea Date: Sun, 22 Nov 2009 11:37:21 +0800 MIME-Version: 1.0 Sent to CCL by: qiancheng shen [qianchengshen[A]gmail.com] --0016e6470d9c354b1a0478ed6dea Content-Type: text/plain; charset=ISO-8859-1 Dear Flick, Counting electrons is exactly another way to find HOMO besides referring to ionization potential. Thankyou very much!! P.S. These eigenvectors are just first several ones, not all of them. Best regards, Qiancheng 2009/11/22 William F. Coleman wcoleman##wellesley.edu < owner-chemistry#%#ccl.net> > The orbitals are arranged in order of increasing energy. You just need > to know how many electrons are in your system, and divide that number by two > to get the number of the HOMO. It is not clear which method you used, but > the energies strike me as odd as all are negative. Are these all of the > eigenvectors you obtained (I don't use MOPAC so am not exactly sure how the > output appears. > > Cheers, > > Flick > > > _______________ > William F. Coleman > Professor of Chemistry > Wellesley College > Wellesley MA 02481 > > www.wellesley.edu/Chemistry/colemanw.html > > Editor, JCE WebWare and JCE Featured Molecules > http://www.jce.divched.org/JCEDLib/WebWare/ > http://jchemed.chem.wisc.edu/JCEWWW/Features/MonthlyMolecules/index.html > > > --0016e6470d9c354b1a0478ed6dea Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable 
Dear Flick,
      Counting electrons is exactly another way to find=
 HOMO besides referring to ionization 
      potential. Thankyou very mu=
ch!!

      P.S. These eigenvectors are just first several ones, not =
all of them.


Best regards,
Qiancheng

2009= /11/22 William F. Coleman wcoleman##welles= ley.edu <owner-chemistry#%#ccl.net>
The orbitals are arranged in order of increasing ene= rgy. =A0You just need to know how many electrons are in your system, and di= vide that number by two to get the number of the HOMO. =A0It is not clear w= hich method you used, but the energies strike me as odd as all are negative= . =A0Are these all of the eigenvectors you obtained (I don't use MOPAC = so am not exactly sure how the output appears.

Cheers,

Flick


_______________
William F. Coleman
Professor of Chemistry
Wellesley College
Wellesley MA 02481


Editor, JCE WebWare and JCE Featured Molecules



--0016e6470d9c354b1a0478ed6dea-- From owner-chemistry@ccl.net Sun Nov 22 00:57:01 2009 From: "irfan ahmad irfaahmad|*|gmail.com" To: CCL Subject: CCL: Which program to optimize the crystal structure of transition metal complex? Message-Id: <-40746-091121132832-25579-YtojAK7F0qQud68CROfmnw++server.ccl.net> X-Original-From: irfan ahmad Content-Type: multipart/alternative; boundary=0016e64f44f0cdce760478e520e5 Date: Sun, 22 Nov 2009 01:43:19 +0800 MIME-Version: 1.0 Sent to CCL by: irfan ahmad [irfaahmad,+,gmail.com] --0016e64f44f0cdce760478e520e5 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable You can try material studio. I hope it can help you On 11/21/09, Mariusz Radon mariusz.radon[]gmail.com wrote: > > > Sent to CCL by: Mariusz Radon [mariusz.radon^gmail.com] > > My propositions are Turbomole and Orca (...) > > What I am looking for is a program being able to optimize the *crystal > structure* (solid state), not only a single molecule in vacuo (I know > that Turbomole and Orca master in it...). In the other words: I would > like to optimize the molecules in the crystal and the parameters of > the unit cell, simultaneously. I don't think these features are really > implemented in Turbomole or Orca (or maybe I am wrong?) > > My question is still open for your suggestions! > > Best regards, > Mariusz Radon > > > > On Sat, Nov 21, 2009 at 9:27 AM, Adam Kubas adam.kubas]*[kit.edu > wrote: > > > > Sent to CCL by: Adam Kubas [adam.kubas^kit.edu] > > Dear Mariusz, > > > > My propositions are Turbomole and Orca - first is the fastest DFT code > > I've ever seen with wide range of options to control spin state of > > optimized compound but you have to buy it (free demo is available). > > The second program is a free package and is easily to use. > > > > 2009/11/20 Mariusz Radon mariusz.radon(0)gmail.com ccl.net>: > >> > >> Sent to CCL by: Mariusz Radon [mariusz.radon]-[gmail.com] > >> Dear Colleagues, > >> > >> I am looking for a program being able to optimize the crystal > >> structure of transition metal complex (molecular structure and unit > >> cell parameters) at DFT level. An important point is that I must be > >> able to control the spin state of the complex, because I would like to > >> perform such optimizations for different spin states in order to > >> capture the influence of the spin state on the molecular structure and > >> packing in the crystal. > >> > >> Could you recommend me any program capable to achieve this goal > >> (preferably, but not necessarily free software)? Thank you in advance > >> very much. > >> > >> Best regards, > >> Mariusz Radon > > > > > > -- > > Adam Kubas > > Karlsruher Institut f=FCr Technologie (KIT) > > Institut f=FCr Physikalische Chemie > > Abteilung f=FCr Theoretische Chemie > > Geb. 30.45, Kaiserstra=DFe 12, D-76131 Karlsruhe > > http://www.ipc.uni-karlsruhe.de/theochem/ > > ---------------------------------------------------------------------- > > Office: > > Institut f=FCr Nanotechnologie > > Raum: 640/0-333 > > Hermann-von-Helmholtz-Platz 1 > > 76344 Eggenstein-Leopoldshafen > > Tel.: +49 7247 82-8834 > > http://www.int.kit.edu > > > > KIT - Universit=E4t des Landes Baden-W=FCrttemberg und > > nationales Gro=DFforschungszentrum in der Helmholtz-Gemeinschaft > > > > > > > > - This is automatically added to each message by the mailing script > -> > > > > > > > > -- > Mariusz Radon, PhD student > Department of Theoretical Chemistry > Jagiellonian University > http://www.chemia.uj.edu.pl/~mradon > mradon /at/ chemia.uj.edu.pl > (PGP public key available on the website) > > > > - This is automatically added to each message by the mailing script -> > > --=20 AHMAD IRFAN PhD Scholar Northeast Normal University Changchun, Jilin Province P.R. China 13596043265 --0016e64f44f0cdce760478e520e5 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable You can try material studio. I hope it can help you

On 11/21/09, Mariusz Radon mariusz.radon[]gmail.com <owner-chemistry_+_ccl.net> wrote:

Sent to CCL by: Mariusz Rado= n [mariusz.radon^gmail.com]
> My pro= positions are Turbomole and Orca (...)

What I am looking for is a program being able to optimize the *crystal<= br>structure* (solid state), not only a single molecule in vacuo (I knowthat Turbomole and Orca master in it...).=A0=A0In the other words: I would=
like to optimize the molecules in the crystal and the parameters of
the = unit cell, simultaneously. I don't think these features are really
i= mplemented in Turbomole or Orca (or maybe I am wrong?)

My question i= s still open for your suggestions!

Best regards,
Mariusz Radon



On Sat, Nov 21, 2009 at 9= :27 AM, Adam Kubas adam.kubas]*[kit.edu
&= lt;owner-chemistry . ccl.net> wrote:
&= gt;
> Sent to CCL by: Adam Kubas [adam.kubas^kit.= edu]
> Dear Mariusz,
>
> My propositions are Turbomol= e and Orca - first is the fastest DFT code
> I've ever seen with = wide range of options to control spin state of
> optimized compound but you have to buy it (free demo is available).> The second program is a free package and is easily to use.
>> 2009/11/20 Mariusz Radon mariusz.radon(0)gmail.com <owner-chemistry,,ccl.net&= gt;:
>>
>> Sent to CCL by: Mariusz Radon [mariusz.radon]-[gmail.com]
>> Dear Colleagues,
>&g= t;
>> I am looking for a program being able to optimize the crysta= l
>> structure of transition metal complex (molecular structure and uni= t
>> cell parameters) at DFT level. An important point is that I m= ust be
>> able to control the spin state of the complex, because I= would like to
>> perform such optimizations for different spin states in order to>> capture the influence of the spin state on the molecular structu= re and
>> packing in the crystal.
>>
>> Could yo= u recommend me any program capable to achieve this goal
>> (preferably, but not necessarily free software)? Thank you in adva= nce
>> very much.
>>
>> Best regards,
>>= ; Mariusz Radon
>
>
> --
> Adam Kubas
> Karls= ruher Institut f=FCr Technologie (KIT)
> Institut f=FCr Physikalische Chemie
> Abteilung f=FCr Theoretisc= he Chemie
> Geb. 30.45, Kaiserstra=DFe 12, D-76131 Karlsruhe
> = http://www.ipc.uni-ka= rlsruhe.de/theochem/
> ----------------------------------------------------------------------=
> Office:
> Institut f=FCr Nanotechnologie
> Raum: 640/0= -333
> Hermann-von-Helmholtz-Platz 1
> 76344 Eggenstein-Leopold= shafen
> Tel.: +49 7247 82-8834
> http= ://www.int.kit.edu
>
> KIT - Universit=E4t des Landes Baden= -W=FCrttemberg und
> nationales Gro=DFforschungszentrum in der Helmho= ltz-Gemeinschaft
>
>
>
> - This is automatically added to each message = by the mailing script ->=A0=A0=A0=A0=A0=A0http://www.ccl.net/cgi-bin/ccl/send_ccl_messa= ge>=A0=A0=A0=A0=A0=A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message>=A0=A0= =A0=A0=A0=A0http:/= /www.ccl.net/chemistry/sub_unsub.shtml>=A0=A0=A0=A0=A0=A0http://www.ccl.net/spammers.txt> >
>



--
Mariusz Radon, PhD student
Department = of Theoretical Chemistry
Jagiellonian University
http://www.chemia.uj.edu.pl/~mradon
mrad= on /at/ chemia.uj.edu.pl
(PGP public key available on the website)



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--
AHMAD IRFAN
PhD Scholar
No= rtheast Normal University
Changchun, Jilin Province
P.R. China
13596043265=20 --0016e64f44f0cdce760478e520e5-- From owner-chemistry@ccl.net Sun Nov 22 03:15:01 2009 From: "YZ Lan lyzhao\a/zjnu.cn" To: CCL Subject: CCL: Two questions about the nonlinear optical property Message-Id: <-40747-091122031336-27582-0nWL8ASXsZXBTl2Kr2RxUw.:.server.ccl.net> X-Original-From: "YZ Lan" Date: Sun, 22 Nov 2009 03:13:32 -0500 Sent to CCL by: "YZ Lan" [lyzhao[]zjnu.cn] Dear CCLers, I am very sorry to ask again, but I look forward to some comments for my following questions. If they are stupid, pls forgive me. 1, Is the sign of the (hyper)polarizability related to the definition of coordinate direction of a molecule? 2, Multiphoton absorption means a material can absorb multiphotons (i.e. n(hv)) simultaneously. Is the Einstein formula, hv=(1/2)mv^2+W, possibly changed to n(hv)=(1/2)mv^2+W? Could you give me some references? Great thanks for any helps! Lan From owner-chemistry@ccl.net Sun Nov 22 05:07:02 2009 From: "ilke ugur ilke_ugur(a)yahoo.com" To: CCL Subject: CCL:G: solvent run with Gaussian 09 Message-Id: <-40748-091121084733-27539-DQ/h3OYyXBx1lH4ngpi8kQ#%#server.ccl.net> X-Original-From: ilke ugur Content-Type: multipart/alternative; boundary="0-329917670-1258807640=:75543" Date: Sat, 21 Nov 2009 04:47:20 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: ilke ugur [ilke_ugur++yahoo.com] --0-329917670-1258807640=:75543 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear All, =A0 Have anybody ever tried calculating single point continious solvent effect = (with pcm) with the newest version of Gaussian (09)? =A0 There is no information about Total free energy in solution: with all non = electrostatic terms. =A0in the output. Should I use an additional command to have this energy in= my output? =A0 I will appreciate, if you share your experiences on this subject. =A0 Best regards, =A0 Ilke Ugur =A0 PhD., Bogazici University, Turkey=0A=0A=0A --0-329917670-1258807640=:75543 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Dear All,
 
Have anybody ever tried calculating single point continious solvent ef= fect (with pcm) with the newest version of Gaussian (09)?
 
There is no information about Total free energy in solution: with all= non electrostatic terms.
 in the output. Should I use an additional command to have this e= nergy in my output?
 
I will appreciate, if you share your experiences on this subject.
 
Best regards,
 
Ilke Ugur
 
PhD., Bogazici University, Turkey

=0A=0A = --0-329917670-1258807640=:75543-- From owner-chemistry@ccl.net Sun Nov 22 06:58:00 2009 From: "Michel Petitjean petitjean.chiral(~)gmail.com" To: CCL Subject: CCL:G: chemoinformatics / a nomenclature challenge Message-Id: <-40749-091122063259-14281-vTNadJya0LVsAKS95FiKMQ-$-server.ccl.net> X-Original-From: Michel Petitjean Content-Type: text/plain; charset=ISO-8859-1 Date: Sun, 22 Nov 2009 12:27:44 +0100 MIME-Version: 1.0 Sent to CCL by: Michel Petitjean [petitjean.chiral%gmail.com] Hello Tobias, I accessed to http://sci.tech-archive.net/Archive/sci.chem/2006-06/msg00154.html this Sunday morning. The name on this web page is the one we reported on the paper: (3S,5S,6S,7S,9S,10S,11S,13S,14S,15S,17S,19S,21S,22S,23S,25S,2R,18R,26R,27R) tetradecacyclo[13.11.1.0<1,18>.0<2,7>.0<2,11>.0<3,14>.0<5,27>.0<6,25>.0<9,26>.0<10,19>.0<13,18>.0<17,22>.0<21,26>.0<23,27>]heptacosane The atom numbering is different from the one in my web page. Normally, numbering the atoms should be part of the naming algorithm. The R/S assignments are not the expected ones : twelve carbons should be flagged S, not more, according to CIP rules (can be checked manually). I also acessed this Sunday morning to http://darkhammer.multiply.com/journal/item/223 The name on this web page does not contain stereo information (superscripting is not reproduced, can be viewed on the original web page): tetradecacyclo[13.11.1.01,18.02,7.02,11.03,14.05,27.06,25.09,26.010,19.013,18.017,22.021,26.023,27]heptacosane. Regarding the InChI, it is mentioned on the InChI website that stereo is not supported: so, I cannot emit any criticism here. About the importance of posting about chiralane on the CCL: I do not claim that it is more important than questions about some parameter setting in Autodock or Gaussian or else usual question on the CCL. I just claim that it may launch a debate about stereochemistry, CIP rules and nomenclature, that some chemoinformaticians may like (and why not some non chemoinformaticians, too). And there are indeed chemoinformaticians reading the CCL. No care about the fact that this molecule is not yet synthesized. Among the roughly 50 millions of CAS structures, there are a huge of virtual ones, many of them being much more sophisticated than [6.6]Chiralane, which is just a C27 alkane: only C,H, and single bonds. And yes the [6.6]chiralane was designed by Uncle Al. His name and contribution are clearly acknowledged on my web page. Furthermore, he gave me his permission to post the challenge in CCL. The data on my web page are public because they are published on a journal article (Al and me are coauthors). It has been edited by an experienced Romanian chemoinformatician and anonymously peer reviewed. So, there is no doubt that I never intended to put the credit of the chiralane on me only. I should get after two weeks the permission from Symmetrion (the Publisher of the paper) to post the pdf on my web page. Before that, I can email private copies upon request. Thank you very much for having replied. Best regards, Michel. Michel Petitjean, CEA/DSV/iBiTec-S/SB2SM (CNRS URA 2096), 91191 Gif-sur-Yvette Cedex, France. Phone: +331 6908 4006 / Fax: +331 6908 4007 E-mail: michel.petitjean]-[cea.fr, petitjean.chiral]-[gmail.com (preferred) http://petitjeanmichel.free.fr/itoweb.petitjean.graphs.html ---------- Forwarded message ---------- > From: Tobias Kind tkind/aucdavis.edu Date: 2009/11/21 Subject: CCL: chemoinformatics / a nomenclature challenge To: "Petitjean, Michel " Sent to CCL by: "Tobias Kind" [tkind]|[ucdavis.edu] Hello Michel, actually the name was already posted back in 2006 and 2009. 1) sci.tech-archive.net/Archive/sci.chem/2006-06/msg00154.html 2) darkhammer.multiply.com/journal/item/223 Marvin from ChemAxon can import and export the correct name. Hence it can create the name from the connection table, and it can create the molecule connection table from the name. I don't know if the IUPAC Name is correct (I guess so, maybe Daniel the author can help) but at least its consistent within the algorithm. Regarding the generation of all stereoisomers and the correct naming of those molecules, that is a different case I would say and unless somebody cooks that molecule also of lesser importance than lets say the pig flu. Run Marvin free with JAVA (Naming is licensed): http://www.chemaxon.com/marvin/examples/webstart/mview.jnlp [6.6]chiralane tetradecacyclo[13.11.1.0^{1,18}.0^{2,7}.0^{2,11}.0^{3,14}.0^{5,27}.0^{6,25}.0^{9,26}.0^{10,19}.0^{13,18}.0^{17,22}.0^{21,26}.0^{23,27}]heptacosane [6.6]chiralane InChI=1S/C27H28/c1-7-19-9-2-15-21-13-5-12-20-8(1)23(9,13)27-24(7)10(20)3-16-22-14(24)4-11(19)25(15,27)18(22)6-17(21)26(12,16)27/h7-22H,1-6H2 [6.6]chiralane InChIKey JKJBBXWDXQSMMM-OXSFYKJQBU http://petitjeanmichel.free.fr/itoweb.petitjean.graphs.html#CHIR If I wouldn't know better I would say that looks like a typical Uncle Al question, well it was :-) Cheers Tobias Kind http://fiehnlab.ucdavis.edu/ > Sent to CCL by: Michel Petitjean [petitjean.chiral%x%gmail.com] > Dear CCLers, > > Here is my challenge: assign a name to the [6.6]chiralane, C27H28. > The connection table is available from > http://petitjeanmichel.free.fr/itoweb.petitjean.graphs.html#CHIR > If somebody has a programme running successfully on this small molecule, > please tell me and send me the name: > until now, nomenclature assignment programmes failed ! > Furthermore, I would be delighted to know what name is > generated from CAS or IUPAC rules. > Many thanks. > > All my best, > > Michel Petitjean, > CEA/DSV/iBiTec-S/SB2SM (CNRS URA 2096), > 91191 Gif-sur-Yvette Cedex, France. > Phone: +331 6908 4006 / Fax: +331 6908 4007 > E-mail: michel.petitjean,,cea.fr, petitjean.chiral,,gmail.com (preferred) > http://petitjeanmichel.free.fr/itoweb.petitjean.html > > Dr. Tobias Kind UC Davis Genome Center Metabolomics Group http://genomecenter.ucdavis.edu Tel:+1-530-752-9922http://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 Sun Nov 22 10:29:01 2009 From: "Yvonne Martin yvonnecmartin_._gmail.com" To: CCL Subject: CCL: PLS implementation? Message-Id: <-40750-091121110121-21584-f/1wLbKI6HNCQJSswNteEQ/./server.ccl.net> X-Original-From: Yvonne Martin Content-Type: multipart/alternative; boundary=000e0cd5cc729462a90478e39bf7 Date: Sat, 21 Nov 2009 10:54:29 -0500 MIME-Version: 1.0 Sent to CCL by: Yvonne Martin [yvonnecmartin(_)gmail.com] --000e0cd5cc729462a90478e39bf7 Content-Type: text/plain; charset=ISO-8859-1 Joe, Try the SAMPLS program from QCPE. Yvonne Martin On Wed, Nov 18, 2009 at 6:01 PM, Joe Leonard jleonard42-$-gmail.com < owner-chemistry[-]ccl.net> wrote: > > Sent to CCL by: Joe Leonard [jleonard42|gmail.com] > Folks, I would appreciate any pointers to PLS implementations that can > handle much larger number of X variables as compared to Y (to-be-fit) > variables. I recall that PLS was used in 3D QSAR applications because of > its stability in such cases, but it seems that individual implementations > differ in how this statement applies to them... > > 3D QSAR test sets w/ aligned compounds would also be of use - if people are > aware of such collections on-line. But the PLS engine(s) are my primary > search right now... > > Thanks in advance! > > Joe Leonard > jleonard42]=[gmail.com > -- > I have fought a good fight, > I have finished my course, > I have kept the faith. > EFL/11-6-09http://www.ccl.net/chemistry/sub_unsub.shtml> > Job: http://www.ccl.net/jobsConferences: > http://server.ccl.net/chemistry/announcements/conferences/> > > --000e0cd5cc729462a90478e39bf7 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Joe,


Try the SAMPLS program from QCPE.

Yvonne Martin
<= br>
On Wed, Nov 18, 2009 at 6:01 PM, Joe Leonard = jleonard42-$-gmail.com &= lt;owner-chemistry[-]ccl.net&g= t; wrote:

Sent to CCL by: Joe Leonard [jleonard42|gmail.com]
Folks, I would appreciate any pointers to PLS implementations that can hand= le much larger number of X variables as compared to Y (to-be-fit) variables= . =A0I recall that PLS was used in 3D QSAR applications because of its stab= ility in such cases, but it seems that individual implementations differ in= how this statement applies to them...

3D QSAR test sets w/ aligned compounds would also be of use - if people are= aware of such collections on-line. =A0But the PLS engine(s) are my primary= search right now...

Thanks in advance!

Joe Leonard
jleonard42]=3D[gmail.com=
--
I have fought a good fight,
I have finished my course,
I have kept the faith.
EFL/11-6-09




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--000e0cd5cc729462a90478e39bf7-- From owner-chemistry@ccl.net Sun Nov 22 12:23:01 2009 From: "Wenli Zou zorkzou^gmail.com" To: CCL Subject: CCL:G: different contraction coefficients of basis set Message-Id: <-40751-091122122112-29876-d3nIV0Yg22fYFJjKtrB6kw]![server.ccl.net> X-Original-From: "Wenli Zou" Date: Sun, 22 Nov 2009 12:21:09 -0500 Sent to CCL by: "Wenli Zou" [zorkzou__gmail.com] Dear all, I use the following Gaussian input to print out the basis set, ---------------------------------------------------------------------- # hf/6-31g gfinput HeH+ 1 1 H He 1 0.7 ---------------------------------------------------------------------- In the Gaussian output, the 6-31G basis set is, ---------------------------------------------------------------------- 1 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 2 0 S 3 1.00 0.000000000000 0.3842163400D+02 0.4013973935D-01 0.5778030000D+01 0.2612460970D+00 0.1241774000D+01 0.7931846246D+00 S 1 1.00 0.000000000000 0.2979640000D+00 0.1000000000D+01 **** ---------------------------------------------------------------------- In EMSL Basis Set Exchange Library and the file $gaussian/basis/631.gbs, it is, ---------------------------------------------------------------------- -H S 3 1.00 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573262D+00 S 1 1.00 0.1612777588D+00 0.1000000000D+01 **** -He S 3 1.00 0.3842163400D+02 0.2376600000D-01 0.5778030000D+01 0.1546790000D+00 0.1241774000D+01 0.4696300000D+00 S 1 1.00 0.2979640000D+00 0.1000000000D+01 **** ---------------------------------------------------------------------- We see that the two groups of contraction coefficients of hydrogen are the same (except 0.81...261 vs 0.81...262), but the coefficients are different for helium. Why? Thanks a lot in advance! Wenli From owner-chemistry@ccl.net Sun Nov 22 12:58:00 2009 From: "Tristan Youngs t.youngs__qub.ac.uk" To: CCL Subject: CCL: Which program to optimize the crystal structure of transition metal complex? Message-Id: <-40752-091122123654-4445-lsgLLWhuMBXk7xIY/CuGYg=-=server.ccl.net> X-Original-From: "Tristan Youngs" Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-1 Date: Sun, 22 Nov 2009 16:57:00 -0000 MIME-Version: 1.0 Sent to CCL by: "Tristan Youngs" [t.youngs~~qub.ac.uk] Try CPMD (http://www.cpmd.org) and/or Siesta (http://www.icmab.es/siesta/). Both will do what you want, and both are free to academics. There are also other freeware programs around that will help you construct your unit cell, if need be. Cheers, Tris. > You can try material studio. I hope it can help you > > On 11/21/09, Mariusz Radon mariusz.radon[]gmail.com ccl.net> > wrote: >> >> >> Sent to CCL by: Mariusz Radon [mariusz.radon^gmail.com] >> > My propositions are Turbomole and Orca (...) >> >> What I am looking for is a program being able to optimize the *crystal >> structure* (solid state), not only a single molecule in vacuo (I know >> that Turbomole and Orca master in it...). In the other words: I would >> like to optimize the molecules in the crystal and the parameters of >> the unit cell, simultaneously. I don't think these features are really >> implemented in Turbomole or Orca (or maybe I am wrong?) >> >> My question is still open for your suggestions! >> >> Best regards, >> Mariusz Radon >> >> >> >> On Sat, Nov 21, 2009 at 9:27 AM, Adam Kubas adam.kubas]*[kit.edu >> wrote: >> > >> > Sent to CCL by: Adam Kubas [adam.kubas^kit.edu] >> > Dear Mariusz, >> > >> > My propositions are Turbomole and Orca - first is the fastest DFT code >> > I've ever seen with wide range of options to control spin state of >> > optimized compound but you have to buy it (free demo is available). >> > The second program is a free package and is easily to use. >> > >> > 2009/11/20 Mariusz Radon mariusz.radon(0)gmail.com > ccl.net>: >> >> >> >> Sent to CCL by: Mariusz Radon [mariusz.radon]-[gmail.com] >> >> Dear Colleagues, >> >> >> >> I am looking for a program being able to optimize the crystal >> >> structure of transition metal complex (molecular structure and unit >> >> cell parameters) at DFT level. An important point is that I must be >> >> able to control the spin state of the complex, because I would like >> to >> >> perform such optimizations for different spin states in order to >> >> capture the influence of the spin state on the molecular structure >> and >> >> packing in the crystal. >> >> >> >> Could you recommend me any program capable to achieve this goal >> >> (preferably, but not necessarily free software)? Thank you in advance >> >> very much. >> >> >> >> Best regards, >> >> Mariusz Radon >> > >> > >> > -- >> > Adam Kubas >> > Karlsruher Institut für Technologie (KIT) >> > Institut für Physikalische Chemie >> > Abteilung für Theoretische Chemie >> > Geb. 30.45, Kaiserstraße 12, D-76131 Karlsruhe >> > http://www.ipc.uni-karlsruhe.de/theochem/ >> > ---------------------------------------------------------------------- >> > Office: >> > Institut für Nanotechnologie >> > Raum: 640/0-333 >> > Hermann-von-Helmholtz-Platz 1 >> > 76344 Eggenstein-Leopoldshafen >> > Tel.: +49 7247 82-8834 >> > http://www.int.kit.edu >> > >> > KIT - Universität des Landes Baden-Württemberg und >> > nationales Großforschungszentrum in der Helmholtz-Gemeinschaft >> > >> > >> > >> > - This is automatically added to each message by the mailing script >> -> >> > >> > >> >> >> >> -- >> Mariusz Radon, PhD student >> Department of Theoretical Chemistry >> Jagiellonian University >> http://www.chemia.uj.edu.pl/~mradon >> mradon /at/ chemia.uj.edu.pl >> (PGP public key available on the website) >> >> >> >> - This is automatically added to each message by the mailing script -> >> >> > > > -- > AHMAD IRFAN > PhD Scholar > Northeast Normal University > Changchun, Jilin Province > P.R. China > 13596043265 > From owner-chemistry@ccl.net Sun Nov 22 13:32:00 2009 From: "Niels Johan Christensen njc/./life.ku.dk" To: CCL Subject: CCL: Svar: CCL: PLS implementation? Message-Id: <-40753-091122123708-4589-ZCu3eBnH8A98O2NDtLFodA _ server.ccl.net> X-Original-From: "Niels Johan Christensen" Content-Disposition: inline Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=US-ASCII Date: Sun, 22 Nov 2009 17:46:13 +0100 Mime-Version: 1.0 Sent to CCL by: "Niels Johan Christensen" [njc=-=life.ku.dk] Hi Joe, One option is to implement a PLS algorithm in your favorite programming = language. The NIPALS PLS algorithm is particularly simple to understand = and work with (~10 lines of code in Matlab).=20 http://www.chemometrics.se/editorial/june2002.html#nipals Best=20 Niels http://www.chemometrics.se/editorial/june2002.html#nipals >>> "Joe Leonard jleonard42-$-gmail.com" = 19-11-09 0:01 >>> Sent to CCL by: Joe Leonard [jleonard42|gmail.com] Folks, I would appreciate any pointers to PLS implementations that can =20 handle much larger number of X variables as compared to Y (to-be-fit) =20 variables. I recall that PLS was used in 3D QSAR applications because =20 of its stability in such cases, but it seems that individual =20 implementations differ in how this statement applies to them... 3D QSAR test sets w/ aligned compounds would also be of use - if =20 people are aware of such collections on-line. But the PLS engine(s) =20 are my primary search right now... Thanks in advance! Joe Leonard jleonard42]=3D[gmail.com -- I have fought a good fight, I have finished my course, I have kept the faith. EFL/11-6-09 -=3D This is automatically added to each message by the mailing script = =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messageSubscribe/Unsubscribe:=20Job: http://www.ccl.net/jobs=20http://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Sun Nov 22 14:47:01 2009 From: "Andrey Bliznyuk aab900 .. gmail.com" To: CCL Subject: CCL: Which program to optimize the crystal structure of transition metal complex? Message-Id: <-40754-091122054004-7601-O9+p9lcyjwp4GuSk7vJ/XA .. server.ccl.net> X-Original-From: Andrey Bliznyuk Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=ISO-8859-1 Date: Sun, 22 Nov 2009 20:31:20 +1100 MIME-Version: 1.0 Sent to CCL by: Andrey Bliznyuk [aab900::gmail.com] Hi, >> What I am looking for is a program being able to optimize the *crystal >> structure* (solid state), not only a single molecule in vacuo (I know >> that Turbomole and Orca master in it...).=A0=A0In the other words: I wou= ld >> like to optimize the molecules in the crystal and the parameters of >> the unit cell, simultaneously. I don't think these features are really >> implemented in Turbomole or Orca (or maybe I am wrong?) >> >> My question is still open for your suggestions! There are so many of them: Plane wave: Castep, Vasp, Onetep, CPMD Atomic basis set: Siesta and I am sure there are something else I don't rec= all. Best wishes, Andrey From owner-chemistry@ccl.net Sun Nov 22 15:21:01 2009 From: "Pavle Mocilac pavle.mocilac2{}mail.dcu.ie" To: CCL Subject: CCL:G: solvent run with Gaussian 09 Message-Id: <-40755-091122132424-3805-X9knLBMk2/AS8YmuSFjSVQ(0)server.ccl.net> X-Original-From: Pavle Mocilac Content-Type: multipart/alternative; boundary=001517741a14e53d700478f911bc Date: Sun, 22 Nov 2009 17:30:49 +0000 MIME-Version: 1.0 Sent to CCL by: Pavle Mocilac [pavle.mocilac2()mail.dcu.ie] --001517741a14e53d700478f911bc Content-Type: text/plain; charset=ISO-8859-1 Dear Illke, There is a new model in G09 - SMD. It is regarded as "universal" model and it is tested to huge number of solvents. It works even with compound models such as CBS-QB3, and gives excellent results, even compared to experimental data. Try this: %chk=thenameofyourmolecule.chk %mem=1GW %nproc=8 # cbs-qb3 scrf=(solvent=water,smd) geom=connectivity Off course, this calculation is extremely costly on computation time. It is strongly recommended to do this on a supercomputor/cluster facility and event using these mighty machines it takes a day or two. Depending on the size of your molecule. If you do not have access to some high-end computing facility use HF or DFT methods. However, CBS-QB3 gives you sooo nice results... Best regards, Pavle Mocilac ============================================ Pavle Mocilac Postgraduate Researcher T3 - Targeted Therapeutics and Theranostics Room X249, School of Chemistry Dublin City University Dublin 9, Dublin, Ireland mobile: +353872167022 mailto:pavle.mocilac2*o*mail.dcu.ie ============================================ 2009/11/21 ilke ugur ilke_ugur(a)yahoo.com > Dear All, > > Have anybody ever tried calculating single point continious solvent effect > (with pcm) with the newest version of Gaussian (09)? > > There is no information about Total free energy in solution: with all non > electrostatic terms. > in the output. Should I use an additional command to have this energy in > my output? > > I will appreciate, if you share your experiences on this subject. > > Best regards, > > Ilke Ugur > > PhD., Bogazici University, Turkey > > -- --001517741a14e53d700478f911bc Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Illke,

There is a new model in G09 - SMD. It is regarded as &q= uot;universal" model and it is tested to huge number of solvents. It w= orks even with compound models such as CBS-QB3, and gives excellent results= , even compared to experimental data.

Try this:
%chk=3Dthenameofyourmolecule.chk
%mem=3D1GW
%nproc= =3D8
# cbs-qb3 scrf=3D(solvent=3Dwater,smd) geom=3Dconnectivity

O= ff course, this calculation is extremely costly on computation time. It is = strongly recommended to do this on a supercomputor/cluster facility and eve= nt using these mighty machines it takes a day or two. Depending on the size= of your molecule. If you do not have access to some high-end computing fac= ility use HF or DFT methods. However, CBS-QB3 gives you sooo nice results..= .


Best regards,

Pavle Mocilac

=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
Pavle Mocilac
Postgraduate Research= er
T3 - Targeted Therapeutics and Theranostics
Room X249, School of C= hemistry
Dublin City University
Dublin 9, Dublin, Ireland
mobile: +35387216702= 2
mailto:pavle.mocilac2*o*ma= il.dcu.ie
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=


2009/11/21 ilke ugur ilke_ugur(a)yahoo.com <owner-chemistry*o*ccl.net>
Dear All,
=A0
Have anybody ever tried calculating single point continious solvent ef= fect (with pcm) with the newest version of Gaussian (09)?
=A0
There is no information about Total free energy in solution: with all= non electrostatic terms.
=A0in the output. Should I use an additional command to have this ener= gy in my output?
=A0
I will appreciate, if you share your experiences on this subject.
=A0
Best regards,
=A0
Ilke Ugur
=A0
PhD., Bogazici University, Turkey




--

--001517741a14e53d700478f911bc-- From owner-chemistry@ccl.net Sun Nov 22 16:02:01 2009 From: "Jose Alberto Fernandes jafernandes{}ua.pt" To: CCL Subject: CCL: Which program to optimize the crystal structure of transition metal complex? Message-Id: <-40756-091122155847-3030-F5J5nz2XhaVy5a71LFwYFQ|a|server.ccl.net> X-Original-From: "Jose Alberto Fernandes" Date: Sun, 22 Nov 2009 15:58:43 -0500 Sent to CCL by: "Jose Alberto Fernandes" [jafernandes:-:ua.pt] Hello all This subject is also interesting to me. Every possible program I find presents MgO as an example, and this seems to me a limitation of those programs (little asymetrical units). I want to do calculations with 50 atoms in the asymetrical unit, at DFT level. Do those programs work with that? Best regards Jose Fernandes > "irfan ahmad irfaahmad|*|gmail.com" wrote: > > Sent to CCL by: irfan ahmad [irfaahmad,+,gmail.com] > > --0016e64f44f0cdce760478e520e5 > Content-Type: text/plain; charset=ISO-8859-1 > Content-Transfer-Encoding: quoted-printable > > You can try material studio. I hope it can help you > > On 11/21/09, Mariusz Radon mariusz.radon[]gmail.com t> > wrote: > > > > > > Sent to CCL by: Mariusz Radon [mariusz.radon^gmail.com] > > > My propositions are Turbomole and Orca (...) > > > > What I am looking for is a program being able to optimize the *crystal > > structure* (solid state), not only a single molecule in vacuo (I know > > that Turbomole and Orca master in it...). In the other words: I would > > like to optimize the molecules in the crystal and the parameters of > > the unit cell, simultaneously. I don't think these features are really > > implemented in Turbomole or Orca (or maybe I am wrong?) > > > > My question is still open for your suggestions! > > > > Best regards, > > Mariusz Radon > > > > > > > > On Sat, Nov 21, 2009 at 9:27 AM, Adam Kubas adam.kubas]*[kit.edu > > wrote: > > > > > > Sent to CCL by: Adam Kubas [adam.kubas^kit.edu] > > > Dear Mariusz, > > > > > > My propositions are Turbomole and Orca - first is the fastest DFT code > > > I've ever seen with wide range of options to control spin state of > > > optimized compound but you have to buy it (free demo is available). > > > The second program is a free package and is easily to use. > > > > > > 2009/11/20 Mariusz Radon mariusz.radon(0)gmail.com > ccl.net>: > > >> > > >> Sent to CCL by: Mariusz Radon [mariusz.radon]-[gmail.com] > > >> Dear Colleagues, > > >> > > >> I am looking for a program being able to optimize the crystal > > >> structure of transition metal complex (molecular structure and unit > > >> cell parameters) at DFT level. An important point is that I must be > > >> able to control the spin state of the complex, because I would like to > > >> perform such optimizations for different spin states in order to > > >> capture the influence of the spin state on the molecular structure and > > >> packing in the crystal. > > >> > > >> Could you recommend me any program capable to achieve this goal > > >> (preferably, but not necessarily free software)? Thank you in advance > > >> very much. > > >> > > >> Best regards, > > >> Mariusz Radon > > > > > > > > > -- > > > Adam Kubas > > > Karlsruher Institut f=FCr Technologie (KIT) > > > Institut f=FCr Physikalische Chemie > > > Abteilung f=FCr Theoretische Chemie > > > Geb. 30.45, Kaiserstra=DFe 12, D-76131 Karlsruhe > > > http://www.ipc.uni-karlsruhe.de/theochem/ > > > ---------------------------------------------------------------------- > > > Office: > > > Institut f=FCr Nanotechnologie > > > Raum: 640/0-333 > > > Hermann-von-Helmholtz-Platz 1 > > > 76344 Eggenstein-Leopoldshafen > > > Tel.: +49 7247 82-8834 > > > http://www.int.kit.edu > > > > > > KIT - Universit=E4t des Landes Baden-W=FCrttemberg und > > > nationales Gro=DFforschungszentrum in der Helmholtz-Gemeinschaft > > > > > > > > > > > > - This is automatically added to each message by the mailing script > > -> > > > > > > > > > > > > > > -- > > Mariusz Radon, PhD student > > Department of Theoretical Chemistry > > Jagiellonian University > > http://www.chemia.uj.edu.pl/~mradon > > mradon /at/ chemia.uj.edu.pl > > (PGP public key available on the website) > > > > > > > > - This is automatically added to each message by the mailing script -> > > > > > > > --=20 > AHMAD IRFAN > PhD Scholar > Northeast Normal University > Changchun, Jilin Province > P.R. China > 13596043265 > > --0016e64f44f0cdce760478e520e5 > Content-Type: text/html; charset=ISO-8859-1 > Content-Transfer-Encoding: quoted-printable > > You can try material studio. I hope it can help you

>
On 11/21/09, >Mariusz Radon mariusz.radon[]gmail.com > <owner-chemistry_+_ccl.net >> wrote: >
px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">
Sent to CCL by: Mariusz Rado= > n [mariusz.radon^gmail.com]
> My pro= > positions are Turbomole and Orca (...)
>
What I am looking for is a program being able to optimize the *crystal<= > br>structure* (solid state), not only a single molecule in vacuo (I know >that Turbomole and Orca master in it...).=A0=A0In the other words: I would= >
> like to optimize the molecules in the crystal and the parameters of
the = > unit cell, simultaneously. I don't think these features are really
i= > mplemented in Turbomole or Orca (or maybe I am wrong?)

My question i= > s still open for your suggestions!
>
Best regards,
Mariusz Radon



On Sat, Nov 21, 2009 at 9= > :27 AM, Adam Kubas adam.kubas]*[kit.edu
&= > lt;owner-chemistry . ccl.net> wrote:
&= > gt;
> > Sent to CCL by: Adam Kubas [adam.kubas^kit.= > edu]
> Dear Mariusz,
>
> My propositions are Turbomol= > e and Orca - first is the fastest DFT code
> I've ever seen with = > wide range of options to control spin state of
> > optimized compound but you have to buy it (free demo is available). >> The second program is a free package and is easily to use.
> >> 2009/11/20 Mariusz Radon mariusz.radon(0) >gmail.com <owner-chemistry,,ccl.net&= > gt;:
> >>
>> Sent to CCL by: Mariusz Radon [mariusz.radon]-[ =3D"http://gmail.com">gmail.com]
>> Dear Colleagues,
>&g= > t;
>> I am looking for a program being able to optimize the crysta= > l
> >> structure of transition metal complex (molecular structure and uni= > t
>> cell parameters) at DFT level. An important point is that I m= > ust be
>> able to control the spin state of the complex, because I= > would like to
> >> perform such optimizations for different spin states in order to r>>> capture the influence of the spin state on the molecular structu= > re and
>> packing in the crystal.
>>
>> Could yo= > u recommend me any program capable to achieve this goal
> >> (preferably, but not necessarily free software)? Thank you in adva= > nce
>> very much.
>>
>> Best regards,
>>= > ; Mariusz Radon
>
>
> --
> Adam Kubas
> Karls= > ruher Institut f=FCr Technologie (KIT)
> > Institut f=FCr Physikalische Chemie
> Abteilung f=FCr Theoretisc= > he Chemie
> Geb. 30.45, Kaiserstra=DFe 12, D-76131 Karlsruhe
> = > http://www.ipc.uni-ka= > rlsruhe.de/theochem/
> > ----------------------------------------------------------------------= >
> Office:
> Institut f=FCr Nanotechnologie
> Raum: 640/0= > -333
> Hermann-von-Helmholtz-Platz 1
> 76344 Eggenstein-Leopold= > shafen
> > Tel.: +49 7247 82-8834
> http= > ://www.int.kit.edu
>
> KIT - Universit=E4t des Landes Baden= > -W=FCrttemberg und
> nationales Gro=DFforschungszentrum in der Helmho= > ltz-Gemeinschaft
> >
>
>
> - This is automatically added to each message = > by the mailing script ->=A0=A0=A0=A0=A0=A0 cgi-bin/ccl/send_ccl_message">http://www.ccl.net/cgi-bin/ccl/send_ccl_messa= > ge>=A0=A0=A0=A0=A0=A0 ccl_message">http://www.ccl.net/cgi-bin/ccl/send_ccl_message>=A0=A0= > =A0=A0=A0=A0http:/= > /www.ccl.net/chemistry/sub_unsub.shtml>=A0=A0=A0=A0=A0=A0http://www.ccl.net/spammers.txt> > > >
>



--
Mariusz Radon, PhD student
Department = > of Theoretical Chemistry
Jagiellonian University
w.chemia.uj.edu.pl/~mradon">http://www.chemia.uj.edu.pl/~mradon
mrad= > on /at/ chemia.uj.edu.pl
> (PGP public key available on the website)



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ote>



--
AHMAD IRFAN
PhD Scholar
No= > rtheast Normal University
> Changchun, Jilin Province
P.R. China
13596043265=20 > > --0016e64f44f0cdce760478e520e5-- > > From owner-chemistry@ccl.net Sun Nov 22 16:37:00 2009 From: "Kirk Peterson kipeters.[A].wsu.edu" To: CCL Subject: CCL:G: different contraction coefficients of basis set Message-Id: <-40757-091122142902-17842-xjzmDL7/S1jO0TH0++ZsCA[A]server.ccl.net> X-Original-From: Kirk Peterson Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=us-ascii Date: Sun, 22 Nov 2009 10:38:09 -0800 Mime-Version: 1.0 (Apple Message framework v1077) Sent to CCL by: Kirk Peterson [kipeters/a\wsu.edu] Since the two sets of contraction coefficients are related by a common = factor (1.68896), I would say it's nothing more than normalization of the contracted = function - certainly the contraction from EMSL or 631.gbs doesn't look normalized to me. This is usually never a = problem since the program will generally take care of these things. regards, -Kirk On Nov 22, 2009, at 9:21 AM, Wenli Zou zorkzou^gmail.com wrote: >=20 > Sent to CCL by: "Wenli Zou" [zorkzou__gmail.com] > Dear all, >=20 > I use the following Gaussian input to print out the basis set, > ---------------------------------------------------------------------- > # hf/6-31g gfinput >=20 > HeH+ >=20 > 1 1 > H > He 1 0.7 >=20 >=20 > ---------------------------------------------------------------------- >=20 > In the Gaussian output, the 6-31G basis set is, > ---------------------------------------------------------------------- > 1 0 > S 3 1.00 0.000000000000 > 0.1873113696D+02 0.3349460434D-01 > 0.2825394365D+01 0.2347269535D+00 > 0.6401216923D+00 0.8137573261D+00 > S 1 1.00 0.000000000000 > 0.1612777588D+00 0.1000000000D+01 > **** > 2 0 > S 3 1.00 0.000000000000 > 0.3842163400D+02 0.4013973935D-01 > 0.5778030000D+01 0.2612460970D+00 > 0.1241774000D+01 0.7931846246D+00 > S 1 1.00 0.000000000000 > 0.2979640000D+00 0.1000000000D+01 > **** > ---------------------------------------------------------------------- >=20 > In EMSL Basis Set Exchange Library and the file = $gaussian/basis/631.gbs, it is, > ---------------------------------------------------------------------- > -H > S 3 1.00 > 0.1873113696D+02 0.3349460434D-01 > 0.2825394365D+01 0.2347269535D+00 > 0.6401216923D+00 0.8137573262D+00 > S 1 1.00 > 0.1612777588D+00 0.1000000000D+01 > **** > -He > S 3 1.00 > 0.3842163400D+02 0.2376600000D-01 > 0.5778030000D+01 0.1546790000D+00 > 0.1241774000D+01 0.4696300000D+00 > S 1 1.00 > 0.2979640000D+00 0.1000000000D+01 > **** > ---------------------------------------------------------------------- >=20 > We see that the two groups of contraction coefficients of hydrogen are = the same (except 0.81...261 vs 0.81...262), but the coefficients are = different for helium. Why? >=20 > Thanks a lot in advance! > Wenli >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script = =3D- > To recover the email address of the author of the message, please = change>=20>=20>=20 > Subscribe/Unsubscribe:=20>=20>=20 > Job: http://www.ccl.net/jobs=20 > Conferences: = http://server.ccl.net/chemistry/announcements/conferences/ >=20>=20>=20>=20 >=20 From owner-chemistry@ccl.net Sun Nov 22 17:55:01 2009 From: "Esteban Gabriel Vega Hissi egvega_._gmail.com" To: CCL Subject: CCL:G: solvent run with Gaussian 09 Message-Id: <-40758-091122140539-3769-5vYWSLDOSqIHEMNT+J1wWQ ~ server.ccl.net> X-Original-From: Esteban Gabriel Vega Hissi Content-Type: multipart/alternative; boundary=0016e6d784e35343a20478fa64a5 Date: Sun, 22 Nov 2009 15:05:07 -0400 MIME-Version: 1.0 Sent to CCL by: Esteban Gabriel Vega Hissi [egvega-*-gmail.com] --0016e6d784e35343a20478fa64a5 Content-Type: text/plain; charset=ISO-8859-1 Dear Ilke Ugur, I found out the same. Although it's a release note and not very informative, please read the link below: http://www.gaussian.com/g_tech/rel_notes.pdf Best, Esteban UNSL Argentina 2009/11/21 ilke ugur ilke_ugur(a)yahoo.com > Dear All, > > Have anybody ever tried calculating single point continious solvent effect > (with pcm) with the newest version of Gaussian (09)? > > There is no information about Total free energy in solution: with all non > electrostatic terms. > in the output. Should I use an additional command to have this energy in > my output? > > I will appreciate, if you share your experiences on this subject. > > Best regards, > > Ilke Ugur > > PhD., Bogazici University, Turkey > > --0016e6d784e35343a20478fa64a5 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Ilke Ugur,

I found out the same. Although it's a release no= te and not very informative, please read the link below:
http://www.gaussian.com/g_tech/re= l_notes.pdf

Best,

Esteban
UNSL
Argentina

2009/11/21 ilke ugur ilke_ugur(a)yahoo.co= m <owne= r-chemistry%x%ccl.net>
Dear All,
=A0
Have anybody ever tried calculating single point continious solvent ef= fect (with pcm) with the newest version of Gaussian (09)?
=A0
There is no information about Total free energy in solution: with all= non electrostatic terms.
=A0in the output. Should I use an additional command to have this ener= gy in my output?
=A0
I will appreciate, if you share your experiences on this subject.
=A0
Best regards,
=A0
Ilke Ugur
=A0
PhD., Bogazici University, Turkey


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