From owner-chemistry@ccl.net Tue Dec 11 15:18:00 2007 From: "Carlos Silva Lopez silva.-$-.chem.umn.edu" To: CCL Subject: CCL:G: FW: [Fwd: Transition state optimization] Message-Id: <-35804-071211141914-31703-XJqhZl2QNAfWPRksmtnE9g-$-server.ccl.net> X-Original-From: Carlos Silva Lopez Content-Type: multipart/alternative; boundary="------------000307090908080301060907" Date: Tue, 11 Dec 2007 12:47:10 -0500 MIME-Version: 1.0 Sent to CCL by: Carlos Silva Lopez [silva+/-chem.umn.edu] This is a multi-part message in MIME format. --------------000307090908080301060907 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit 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 chemistry a ccl.net Jan > > ---------------------------- Original Message ---------------------------- > Subject: Transition state optimization > >> From: "elsa costa" >> > 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 > > --------------000307090908080301060907 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit 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 chemistry a ccl.net Jan

---------------------------- 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
--------------------------------------------------------------------------


Transition state optimization

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


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