From owner-chemistry@ccl.net Thu Apr 16 07:46:00 2015 From: "Manikandan P mani.chem.iitk-*-gmail.com" To: CCL Subject: CCL:G: Calculating Variational TS Message-Id: <-51260-150415222402-28637-5D/tWg1vrepnJbkv8NqSgw|-|server.ccl.net> X-Original-From: Manikandan P Content-Type: multipart/alternative; boundary=089e01184608a82fa20513ce271e Date: Thu, 16 Apr 2015 07:53:32 +0530 MIME-Version: 1.0 Sent to CCL by: Manikandan P [mani.chem.iitk..gmail.com] --089e01184608a82fa20513ce271e Content-Type: text/plain; charset=UTF-8 Dear Kraus: Please see Prof. Bill Hase's website below: https://cdssim.chem.ttu.edu/htmlpages/licensemenu.jsp They have codes available for calculating variational TS. Best, Manikandan. On Wed, Apr 15, 2015 at 8:09 PM, Peter Kraus p.kraus12() imperial.ac.uk < owner-chemistry-*-ccl.net> wrote: > > Sent to CCL by: "Peter Kraus" [p.kraus12{:}imperial.ac.uk] > Dear CCL Subscribers, > > I am looking for a way to estimate/calculate a "variational transition > state" for an essentially barrierless association process. > > Currently, I have Gaussian opt-freq logfiles of the reactants and of the > product, and a logfile of an "intermediate" somewhere on the minimum energy > path from products to the reactants. > > I was told there is a program which can take these three structures as > input, and perform some sort of variational optimisation without a > considerable computational expense, unfortunately I don't know the name of > the code. > > The only code related to VTST I could find was POLYRATE (in its RP-VTST > nosaddle mode); I'm not sure whether this is the right tool. > > I'll be glad for any help and pointers. > > Thanks in advance, > Peter Kraus> > > -- Dr. Manikandan Paranjothy, Assistant Professor, Department of Chemistry, Indian Institute of Technology Jodhpur, Old Residency Road, Ratanada, Jodhpur - 342011, Rajasthan, India. Email: pmanikandan-*-iitj.ac.in; mani.chem.iitk-*-gmail.com Telephone: +91-291-2449082 website: http://home.iitj.ac.in/~pmanikandan/ --089e01184608a82fa20513ce271e Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dear Kraus:

Please see Prof. Bill Hase&= #39;s website below:

https://cdssim.chem.ttu.edu/htmlpages/= licensemenu.jsp

They have codes available = for calculating variational TS.=C2=A0

Best,
<= div>Manikandan.
=C2=A0

On Wed, Apr 15, 2015 at 8:09 PM, Peter Kraus p.kraus12= () imperial.ac.uk &= lt;owner-chemi= stry-*-ccl.net> wrote:

Sent to CCL by: "Peter=C2=A0 Kraus" [p.kraus12{:}imperial.ac.uk]
Dear CCL Subscribers,

I am looking for a way to estimate/calculate a "variational transition= state" for an essentially barrierless association process.

Currently, I have Gaussian opt-freq logfiles of the reactants and of the pr= oduct, and a logfile of an "intermediate" somewhere on the minimu= m energy path from products to the reactants.

I was told there is a program which can take these three structures as inpu= t, and perform some sort of variational optimisation without a considerable= computational expense, unfortunately I don't know the name of the code= .

The only code related to VTST I could find was POLYRATE (in its RP-VTST nos= addle mode); I'm not sure whether this is the right tool.

I'll be glad for any help and pointers.

Thanks in advance,
Peter Kraus



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--
Dr. Manikandan Paranjothy,
Assistant Professor,
D= epartment of Chemistry,
Indian Institute of Technology Jodhpur,
Old Residency Road, Ratanada,
Jodhpur - 342011,
R= ajasthan, India.
Email: pmanikandan-*-iitj.ac.in; mani.chem.iitk-*-gmail.com
Tele= phone: +91-291-2449082
website: http://home.iitj.ac.in/~pmanikandan/
--089e01184608a82fa20513ce271e-- From owner-chemistry@ccl.net Thu Apr 16 16:20:00 2015 From: "Robin Shannon R.Shannon!A!leeds.ac.uk" To: CCL Subject: CCL:G: Calculating Variational TS Message-Id: <-51261-150416092818-21963-Eh+5Z5Ma9/apn2U05cJb0A/a\server.ccl.net> X-Original-From: Robin Shannon Content-Language: en-GB Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Thu, 16 Apr 2015 14:24:17 +0100 MIME-Version: 1.0 Sent to CCL by: Robin Shannon [R.Shannon_._leeds.ac.uk] Dear Peter Really Polyrate is the code you want to use for any variational calculation and can be easily downloaded for free. The reaction path VTST with no saddle point is the correct mode. Robin ________________________________________ > From: owner-chemistry+chmrsh==leeds.ac.uk=-=ccl.net [owner-chemistry+chmrsh==leeds.ac.uk=-=ccl.net] On Behalf Of Manikandan P mani.chem.iitk-*-gmail.com [owner-chemistry=-=ccl.net] Sent: 16 April 2015 03:23 To: Shannon, Robin J Subject: CCL:G: Calculating Variational TS Dear Kraus: Please see Prof. Bill Hase's website below: https://cdssim.chem.ttu.edu/htmlpages/licensemenu.jsp They have codes available for calculating variational TS. Best, Manikandan. On Wed, Apr 15, 2015 at 8:09 PM, Peter Kraus p.kraus12() imperial.ac.uk > wrote: Sent to CCL by: "Peter Kraus" [p.kraus12{:}imperial.ac.uk] Dear CCL Subscribers, I am looking for a way to estimate/calculate a "variational transition state" for an essentially barrierless association process. Currently, I have Gaussian opt-freq logfiles of the reactants and of the product, and a logfile of an "intermediate" somewhere on the minimum energy path from products to the reactants. I was told there is a program which can take these three structures as input, and perform some sort of variational optimisation without a considerable computational expense, unfortunately I don't know the name of the code. The only code related to VTST I could find was POLYRATE (in its RP-VTST nosaddle mode); I'm not sure whether this is the right tool. I'll be glad for any help and pointers. Thanks in advance, Peter KrausE-mail to subscribers: CHEMISTRY::ccl.net or use:E-mail to administrators: CHEMISTRY-REQUEST::ccl.net or usehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt-- Dr. Manikandan Paranjothy, Assistant Professor, Department of Chemistry, Indian Institute of Technology Jodhpur, Old Residency Road, Ratanada, Jodhpur - 342011, Rajasthan, India. Email: pmanikandan::iitj.ac.in; mani.chem.iitk::gmail.com Telephone: +91-291-2449082 website: http://home.iitj.ac.in/~pmanikandan/ From owner-chemistry@ccl.net Thu Apr 16 17:22:01 2015 From: "Serge Gorelsky sgorelsk,+,uottawa.ca" To: CCL Subject: CCL: upcoming AOMix software workshop at the University of Rochester, NY Message-Id: <-51262-150416161654-22810-7eLbUZAueechymmo1cTGpA*_*server.ccl.net> X-Original-From: "Serge Gorelsky" Date: Thu, 16 Apr 2015 16:16:49 -0400 Sent to CCL by: "Serge Gorelsky" [sgorelsk^uottawa.ca] Hello, I wanted to bring to your attention the upcoming AOMix workshop at the University of Rochester (May 20-22). The focus of this workshop will be on the analysis of electronic structure using the AOMix software - http://www.sg-chem.net/SG/workshops.php The workshop is free to attend for any current license holders for AOMix. Attendance for all other faculty/students requires the purchase of an AOMix license. It is requested that all individuals interested in attending email Prof. Michael Neidig (neidig#%#chem.rochester.edu) for additional details and to RSVP. Further details will follow once we obtain a better sense of the attendance. Also, please direct any additional queries regarding the workshop to Prof. Neidig.