CCL:G: FW: [Fwd: Transition state optimization]

From: Carlos Silva Lopez <silva a chem.umn.edu>
Subject: CCL:G: FW: [Fwd: Transition state optimization]
Date: Tue, 11 Dec 2007 12:47:10 -0500

Title: Transition state optimization

Dear Olga,

It looks like your calculation exceeded the max cycles of optimization, you can increase that number with MaxCycle=200, for instance. It looks to me also, but that could be a misinterpretation of your question, that you would need to read a bit deeper how QM calculations work in general if your goal is to publish your results.

Best regards

elsa costa elsa.costa*_*infarmed.pt wrote:

Dear sirs,
 Can you help me ?
 I would like to calculate and optimize the transition state of compound in the
 gaussview software. I used the funtions: OPT=(ModRedundant, TS) and
 Opt=(CalFC,TS) Freq, but exist the following error in both situations.
 Error termination request processed by link 9999.ror termination request
 processed by link 9999.

Error termination via Lnk1e in
 /opt/Gaussian_03-D.01-AN-pgi5.2-3/g03/l9999.exe at Fri Dec  7 16:44:29 2007


 How can I resolve this problem ?
 Many thanks,
 Elsa Costa
 -----Mensagem original-----
 De: ccl a ccl.net [mailto:ccl a ccl.net]
 Enviada: sábado, 8 de Dezembro de 2007 02:16
 Para: elsa costa
 Assunto: [Fwd: Transition state optimization]
 Dear Elsa,
 You addressed your email to the CCL Administrator rather than CCL Subscribers.
 Please read the instructions available from CCL Home Page (top left navigation
 bar entry), or just use the Web Form available from CCL Home Page, or send it to
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 ---------------------------- Original Message ----------------------------
 Subject: Transition state optimization

From:    "elsa costa" <elsa.costa a infarmed.pt>

Date:    Fri, December 7, 2007 9:17 am
 To:      chemistry-request a ccl.net
 --------------------------------------------------------------------------

Dear sirs,

Can you help me ?

I would like to calculate and optimize the transition state of compound in the gaussview software and I used the funtion: OPT=(ModRedundant, TS), but exist an error. How can I resolve this problem ?

Many Thanks,

Elsa Costa