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--