From owner-chemistry@ccl.net Thu Nov 4 16:38:00 2010 From: "Jens Spanget-Larsen spanget|-|ruc.dk" To: CCL Subject: CCL:G: Gaussian 03: Potential energy scan and transition state Message-Id: <-43076-101104104907-9727-xjzmDL7/S1jO0TH0++ZsCA]_[server.ccl.net> X-Original-From: Jens Spanget-Larsen Content-Type: multipart/mixed; boundary="------------050404040407030104000408" Date: Thu, 04 Nov 2010 15:48:50 +0100 MIME-Version: 1.0 Sent to CCL by: Jens Spanget-Larsen [spanget],[ruc.dk] This is a multi-part message in MIME format. --------------050404040407030104000408 Content-Type: multipart/alternative; boundary="------------050307040908050807010408" --------------050307040908050807010408 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Dear Henry, I do not have an example with an SN2 reaction, but I attach a display of the results of a G03 investigation of the decarbonylation reaction of anti- and syn-methoxycarbonyl radicals. First are performed relaxed potential energy surface scans by selecting OPT(modredundant) with the S input parameter. Then each transition structure is refined in a separate job step with OPT(ts) or OPT(saddle=2). There are also other possibilities, like OPT(qst2), OPT(qst3), etc. Study the manual! Yours, Jens >--< ------------------------------------------------------ JENS SPANGET-LARSEN Office: +45 4674 2710 Dept. of Science (18.1) Fax: +45 4674 3011 Roskilde University Mobile: +45 2320 6246 P.O.Box 260 E-Mail: spanget*|*ruc.dk DK-4000 Roskilde, Denmark http://www.ruc.dk/~spanget ------------------------------------------------------ On 11/4/2010 13:16, Henry Martinez Hmartine+*+gmail.com wrote: > Sent to CCL by: "Henry Martinez" [Hmartine__gmail.com] > I forgot to mention the software I am using. Thanks for those who answer asking me for this. > I am using Gaussian 03. I would like to do a potential energy scan (PES) with a Transition > State (TS) at the same time. I mean, when the scan gets to the correct distance where the > transition state happens I would like it to be calculated. Is that possible? If so, how the input > should looks like? Anybody could give me an example with a simple SN2 reaction? Thanks a > lot for the help.> > --------------050307040908050807010408 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit
Dear Henry,
I do not have an example with an SN2 reaction, but I attach a display of the results of a G03 investigation of the decarbonylation reaction of anti- and syn-methoxycarbonyl radicals. First are performed relaxed potential energy surface scans by selecting OPT(modredundant) with the S input parameter. Then each transition structure is refined in a separate job step with OPT(ts) or OPT(saddle=2). There are also other possibilities, like OPT(qst2), OPT(qst3), etc. Study the manual!
Yours, Jens >--<

  ------------------------------------------------------
  JENS SPANGET-LARSEN         Office:      +45 4674 2710
  Dept. of Science (18.1)     Fax:         +45 4674 3011
  Roskilde University         Mobile:      +45 2320 6246
  P.O.Box 260                 E-Mail:     spanget*|*ruc.dk
  DK-4000 Roskilde, Denmark   http://www.ruc.dk/~spanget
  ------------------------------------------------------

On 11/4/2010 13:16, Henry Martinez Hmartine+*+gmail.com wrote:

Sent to CCL by: "Henry  Martinez" [Hmartine__gmail.com]
I forgot to mention the software I am using. Thanks for those who answer asking me for this.
I am using Gaussian 03. I would like to do a potential energy scan (PES) with a Transition 
State (TS) at the same time. I mean, when the scan gets to the correct distance where the 
transition state happens I would like it to be calculated. Is that possible? If so, how the input 
should looks like? Anybody could give me an example with a simple SN2 reaction? Thanks a 
lot for the help.E-mail to subscribers: CHEMISTRY*|*ccl.net or use:
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