From owner-chemistry@ccl.net Thu Jan 28 01:56:01 2016 From: "Andreas Klamt klamt-$-cosmologic.de" To: CCL Subject: CCL: Solvent Parameters Message-Id: <-51984-160128012958-13118-9icXQisc159jQUqpE+bJZw],[server.ccl.net> X-Original-From: Andreas Klamt Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-15 Date: Thu, 28 Jan 2016 07:29:48 +0100 MIME-Version: 1.0 Sent to CCL by: Andreas Klamt [klamt*o*cosmologic.de] Dear Kerry, to go beyond the oversimplistic dielectric continuum models, and for example to describe the a-protic character of propylene carbonate, the only way to describe it with an implicit solvent model is COSMO-RS. I am afraid that you have to go tot he literature and read about it. Then you have the choice to either do COSMO-RS as post processing (do a COSMO calculation with eps=infinity for solute and solvent, feed them into a COSMO-RS program, and get the chemical potentials, and many other thermodanymic properties). You could alternatively do the COSMO calculation for the solvent, feed it into COSMO-RS, get the so-called sigma-potential of the solvent, and feed this into a program as TURBOMOLE or ORCA for direct COSMO-RS (D-COSMO-RS) . In D-COSMO-RS the solvent sigma potential replaces the dielectric response function. The same is doable for any solvent, even for mixtures, and at variable temperature. Best regards Andreas P.S.: I would be willing to send you the sigma potential for propylene carbonate. Am 28.01.2016 um 00:26 schrieb Kerry Jeffry Wrighton-Araneda kerry.wrighton**usach.cl: > Sent to CCL by: "Kerry Jeffry Wrighton-Araneda" [kerry.wrighton()usach.cl] > Hi Dears, > I am looking for the propylene carbonate solvent parameters for the continuum > solvation models such as the universal continuum solvation model (SMD), > Conductor-like Conitinuum Polarizable model (C-PCM) or even just PCM. But > there's no information about it. Over a first approach, to use the dielectric > constant for the polarizable continuum Model gives only gross information > about the system. However, a more accurate description on the thermodynamic > viewpoint requires a more sophisticated model. Can anyone give me some > information simulate this solvent usisng a PCM? > Who can help me please? > > Thank you > Kerry> > > -- -------------------------------------------------- Prof. Dr. Andreas Klamt CEO / Geschäftsführer COSMOlogic GmbH & Co. KG Imbacher Weg 46 D-51379 Leverkusen, Germany phone +49-2171-731681 fax +49-2171-731689 e-mail klamt/a\cosmologic.de web www.cosmologic.de [University address: Inst. of Physical and Theoretical Chemistry, University of Regensburg] HRA 20653 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt Komplementaer: COSMOlogic Verwaltungs GmbH HRB 49501 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt From owner-chemistry@ccl.net Thu Jan 28 07:44:00 2016 From: "Dhruba Jyoti Kalita quantum.iitg[a]gmail.com" To: CCL Subject: CCL:G: Regarding error in excited state calculation in G09 Message-Id: <-51985-160127235733-8628-xX9d02LYkOmlbs7AsHosUw-$-server.ccl.net> X-Original-From: "Dhruba Jyoti Kalita" Date: Wed, 27 Jan 2016 23:57:31 -0500 Sent to CCL by: "Dhruba Jyoti Kalita" [quantum.iitg * gmail.com] Dear all, I am facing one problem. I am trying to perform excited calculation (TD-SCF) in gaussian 09 for some organic trimers. I am able to get results from some of trimers. However, calculation of some trimers by TD-SCF gives error: "Gaussian job terminated without producing a log file". I am unable to troubleshoot the error. Please help me in this regard. Thanking you in advance. From owner-chemistry@ccl.net Thu Jan 28 08:23:01 2016 From: "Henrique C. S. Junior henriquecsj===gmail.com" To: CCL Subject: CCL: Quantum Espresso is now available for testing in Fedora Message-Id: <-51986-160128081312-8341-tusaEzvh5DVxCl4xeLN2Qg%server.ccl.net> X-Original-From: "Henrique C. S. Junior" Content-Type: multipart/alternative; boundary=089e0102f818f67134052a64adce Date: Thu, 28 Jan 2016 11:12:27 -0200 MIME-Version: 1.0 Sent to CCL by: "Henrique C. S. Junior" [henriquecsj!=!gmail.com] --089e0102f818f67134052a64adce Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Hello, Thanks to the efforts of Marcin Dulak, Quantum Espresso (serial and parallel) is now available for testing in Fedora (23 and above) and can be installed with a simple command: $ dnf install quantum-espresso* --enablerepo=3Dupdates-testing Quantum Espresso is the latest addition to the Fedora repos, that already provides NWChem, CP2K, PSI4, MPQC, GROMACS, PyQuante and lots of interfaces= . --=20 *Henrique C. S. Junior* Qu=C3=ADmico Industrial - UFRRJ Mestrando em Qu=C3=ADmica Inorg=C3=A2nica - UFRRJ Centro de Processamento de Dados - PMP --089e0102f818f67134052a64adce Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Hello,
Thanks to the efforts of Marcin Dulak, Quantum Espre= sso (serial and parallel) is now available for testing in Fedora (23 and ab= ove) and can be installed with a simple command:
$ dnf install quantum-e= spresso* --enablerepo=3Dupdates-testing

Quantum Espresso is the late= st addition to the Fedora repos, that already provides NWChem, CP2K, PSI4, = MPQC, GROMACS, PyQuante and lots of interfaces.



--
Henrique C. S. J= unior
Qu=C3=ADmico Industrial - UFRRJ
Mestrando em Qu=C3=ADmica Inorg=C3=A2nica - UFRRJ
Centro de= Processamento de Dados - PMP
--089e0102f818f67134052a64adce-- From owner-chemistry@ccl.net Thu Jan 28 10:06:01 2016 From: "spksb===iacs.res.in" To: CCL Subject: CCL:G: Regarding error in excited state calculation in G09 Message-Id: <-51987-160128095811-4268-ojukA5bhWNi+ADWeuLvmUw]*[server.ccl.net> X-Original-From: spksb .. iacs.res.in Content-Type: multipart/alternative; boundary="=_Xfz6G2NhA8djrOsi0P8zvw1" Date: Thu, 28 Jan 2016 20:24:18 +0530 MIME-Version: 1.0 Sent to CCL by: spksb%iacs.res.in This message is in MIME format. --=_Xfz6G2NhA8djrOsi0P8zvw1 Content-Type: text/plain; charset=UTF-8; format=flowed; DelSp=Yes Content-Description: Plaintext Message Content-Disposition: inline Content-Transfer-Encoding: quoted-printable Dear Dhruba Jyoti Make your input for gaussian job proparly. Actually this error arises due to small mistake happened in input file. If it is not occurs then tell in details of your input. regards kalishankar bhattacharyya Research Scholar Indian Association for The Cultivation of Science Jadavpur Kolkata-32 India ----- Message from "Dhruba Jyoti Kalita quantum.iitg[a]gmail.com" --------- =C2=A0 =C2=A0 Date: Wed, 27 Jan 2016 23:57:31 -0500 =C2=A0 =C2=A0 From: "Dhruba Jyoti Kalita quantum.iitg[a]gmail.com" Reply-To: CCL Subscribers Subject: CCL:G: Regarding error in excited state calculation in G09 =C2=A0 =C2=A0 =C2=A0 To: "Bhattacharyya, Kalishankar " > Sent to CCL by: "Dhruba Jyoti=C2=A0 Kalita" [quantum.iitg * gmail.com] > Dear all, > > I am facing one problem. I am trying to perform excited calculation > (TD-SCF) in gaussian 09 for some organic trimers. I am able to get > results from some of trimers. However, calculation of some trimers by > TD-SCF gives error: > "Gaussian job terminated without producing a log file". I am unable to > troubleshoot the error. Please help me in this regard. > > Thanking you in advance. > > -=3D This is automatically added to each message by the mailing script = =3D-> =C2=A0 =C2=A0 =C2=A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message> =C2=A0 =C2=A0 =C2=A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message> =C2=A0 =C2=A0 =C2=A0http://www.ccl.net/chemistry/sub_unsub.shtml> =C2=A0 =C2=A0 =C2=A0http://www.ccl.net/spammers.txt----- End message from "Dhruba Jyoti Kalita quantum.iitg[a]gmail.com" ----- --=_Xfz6G2NhA8djrOsi0P8zvw1 Content-Type: text/html; charset=UTF-8 Content-Description: HTML Message Content-Disposition: inline

Dear Dhruba Jyoti

Make your input for gaussian job proparly. Actually this error arises due to small mistake happened in input file. If it is not occurs then tell in details of your input.

regards

kalishankar bhattacharyya
Research Scholar
Indian Association for The Cultivation of Science
Jadavpur
Kolkata-32
India


----- Message from "Dhruba Jyoti Kalita quantum.iitg[a]gmail.com" <owner-chemistry#,#ccl.net> ---------
    Date: Wed, 27 Jan 2016 23:57:31 -0500
    From: "Dhruba Jyoti Kalita quantum.iitg[a]gmail.com" <owner-chemistry#,#ccl.net>
Reply-To: CCL Subscribers <chemistry#,#ccl.net>
Subject: CCL:G: Regarding error in excited state calculation in G09
      To: "Bhattacharyya, Kalishankar " <spksb#,#iacs.res.in>

Sent to CCL by: "Dhruba Jyoti  Kalita" [quantum.iitg * gmail.com]
Dear all,

I am facing one problem. I am trying to perform excited calculation (TD-SCF) in gaussian 09 for some organic trimers. I am able to get results from some of trimers. However, calculation of some trimers by TD-SCF gives error:
"Gaussian job terminated without producing a log file". I am unable to troubleshoot the error. Please help me in this regard.

Thanking you in advance.



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----- End message from "Dhruba Jyoti Kalita quantum.iitg[a]gmail.com" <owner-chemistry#,#ccl.net> -----

--=_Xfz6G2NhA8djrOsi0P8zvw1-- From owner-chemistry@ccl.net Thu Jan 28 10:41:00 2016 From: "Mehboob Alam mehboob.cu|,|gmail.com" To: CCL Subject: CCL:G: Regarding error in excited state calculation in G09 Message-Id: <-51988-160128094526-8233-qA9v7MuNM4xnCzcTXoRekQ()server.ccl.net> X-Original-From: Mehboob Alam Content-Type: multipart/alternative; boundary=001a11400512bc5603052a65f7f4 Date: Thu, 28 Jan 2016 15:45:19 +0100 MIME-Version: 1.0 Sent to CCL by: Mehboob Alam [mehboob.cu _ gmail.com] --001a11400512bc5603052a65f7f4 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Hi Dhurba, Please provide some information about the error message. Without proper information, it would be very hard for someone to suggest anything. Best wishes, Mehboob Dr. Md. Mehboob Alam Post-Doctoral Researcher Institut de Chimie de Strasbourg Laboratoire de Chimie Quantique Universit=C3=A9 de Strasbourg PostDoc Supervisor - Dr. Emmanuel Fromager On Thu, Jan 28, 2016 at 5:57 AM, Dhruba Jyoti Kalita quantum.iitg[a] gmail.com wrote: > > Sent to CCL by: "Dhruba Jyoti Kalita" [quantum.iitg * gmail.com] > Dear all, > > I am facing one problem. I am trying to perform excited calculation > (TD-SCF) in gaussian 09 for some organic trimers. I am able to get result= s > from some of trimers. However, calculation of some trimers by TD-SCF give= s > error: > "Gaussian job terminated without producing a log file". I am unable to > troubleshoot the error. Please help me in this regard. > > Thanking you in advance. > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --001a11400512bc5603052a65f7f4 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Hi Dhurba,

Please provide some informat= ion about the error message. Without proper information, it would be very h= ard for someone to suggest anything.

Best wishes,<= /div>
Mehboob

<= div>
<= div dir=3D"ltr">
Dr. Md. Mehboob Alam
Post= -Doctoral Researcher
Institut de Chimie de Strasbourg
La= boratoire de Chimie Quantique
Universit=C3=A9 de Strasbourg
PostDoc Supervisor - Dr. Emmanuel Fromager
=

On Thu, Jan 28, 2016 at 5:57 AM, Dhruba Jyot= i Kalita quantum.iitg[a]gmail.com <= owner-chemistry-x-ccl.net> wrote:

Sent to CCL by: "Dhruba Jyoti=C2=A0 Kalita" [quantum.iitg * gmail.com]=
Dear all,

I am facing one problem. I am trying to perform excited calculation (TD-SCF= ) in gaussian 09 for some organic trimers. I am able to get results from so= me of trimers. However, calculation of some trimers by TD-SCF gives error:<= br> "Gaussian job terminated without producing a log file". I am unab= le to troubleshoot the error. Please help me in this regard.

Thanking you in advance.



-=3D This is automatically added to each message by the mailing script =3D-=
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--001a11400512bc5603052a65f7f4-- From owner-chemistry@ccl.net Thu Jan 28 18:18:01 2016 From: "William F. Polik polik.:.hope.edu" To: CCL Subject: CCL: WebMO Version 16 Released Message-Id: <-51989-160128165125-25744-DwQaxMTwncMsBh9JRKJ74Q*server.ccl.net> X-Original-From: "William F. Polik" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=utf-8; format=flowed Date: Thu, 28 Jan 2016 16:51:18 -0500 MIME-Version: 1.0 Sent to CCL by: "William F. Polik" [polik[#]hope.edu] WEBMO VERSION 16 RELEASED ========================= WebMO version 16 has been officially released and is available for FREE download at http://www.webmo.net/download New features in WebMO version 16 include: * Support for both iOS and Android WebMO free apps * Support for the newest versions of ORCA, PSI, and Q-Chem * Support for hydrogen bonds in the WebMO editor * Improved support for building/cleanup of fused aromatic rings * Incorporation of modern HTML5 user interface elements including: drag-and-drop of jobs between folders, fewer pop-up windows, live updating of output files while jobs run, and expandable results page * Support for unlimited number of user folders and sub-folders (Pro) * Enhanced support for resource specification with external batch queues (Enterprise) * Various bug fixes Important changes in the previous version include: * Java security warnings are reduced/eliminated with new signed applet * Support for the newest versions of GAMESS, MOPAC * Lookup feature to build structures by name (type "aspirin" or "vancomycin") * Links to external databases to lookup molecular properties, spectra, and data * Huckel molecular orbital calculations from within Build Molecule page (Pro) WebMO is the most popular interface to computational chemistry programs, with over 22,000 unique WebMO licenses issued to date! WEBMO iOS AND ANDROID APPS ========================== WebMO has released a new Android app and updated its popular Apple iOS app! The WebMO apps for portable devices are FREE. They can be installed > from the Google Playstore or Apple Appstore at: https://play.google.com/store/apps/details?id=net.webmo.android.moledit https://itunes.apple.com/us/app/webmo/id797898095?mt=8&ign-mpt=uo%3D4 The Android and iOS WebMO apps provide equivalent features including: * Standalone molecular editing, optimization, symmetry, and orbital calculations * Integrated web lookup of molecular properties, spectra, and data * Access to WebMO servers (Free, Pro, and Enterprise versions of WebMO 16 and higher) The WebMO apps supports all chemistry courses by calculating and displaying: * VSEPR structures for General Chemistry * 3-D structures to replace model kits for Organic Chemistry * Data and properties for Analytical Chemistry * Point group and symmetry elements for Inorganic Chemistry * Small proteins and bimolecules for Biochemistry * Molecular orbitals and vibrations for Physical Chemistry * WebMO calculations for undergraduate and graduate level Research Thousands of students and scientists use the WebMO apps on their smartphones and tablets each month. You can join them today for free! WEBMO SUPPORTS CLOUD COMPUTING ============================== More computational services are moving away from local hardware and into the "cloud". Cloud computing requires zero upfront capital outlay, eliminates hardware maintenance, and can dramatically lower the cost of computing. WebMO now supports installation on cloud computing platforms. In less than 10 minutes, you can use your web browser to create a virtual machine, run the WebMO SITC ("Server in the Cloud") script, and have a functioning WebMO 16 server. The cost of a WebMO cloud server can be amazingly low: <$1 per day for a WebMO server capable of running jobs on standard ab initio chemistry engines, and just $0.12 per day for a WebMO server running MOPAC! And when you don't need it, you just turn it off. Complete documentation is available at http://www.webmo.net/cloud/sitc.html Since Google Compute Engines are free for the first 60 days, so there is no cost or risk to try cloud computing today. Enjoy! The WebMO Team (www.webmo.net)