Subject: G94: IRC calculation. reply

From: Jose Ignacio Garcia <[email-masked]>
Date: Fri, 10 May 96 12:42:58 MET

Dear netters, 

I have received many responses concerning my request on IRC calculations.
I would wish to point out that:

1) The CheckPoint file does exist, and the line %CHK= is correctly placed
   in the gaussian input file.
2) The geometry is correctly read from this .chk file.

 ...but,

3) It seems that a frequency calculation is a condition 'sine que non'
   for performing the IRC job.

 ...and I have not succeeded in carrying out this calculation, because the
size of the system.

Thank you very much to all people which responded to my question.

Best regards.

Jose Ignacio
--
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Dr. Jose Ignacio Garcia-Laureiro                     Phone : 34-(9)76-762077
Departamento de Quimica Organica                                      761210
Instituto de Ciencia de Materiales de Aragon         Fax   : 34-(9)76-761159
C.S.I.C.-Universidad de Zaragoza                     e-mail: [email-masked]
E-50009 ZARAGOZA (SPAIN)                                     [email-masked]
                                                             [email-masked]
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"And all this science I don't understand it's just my job five days a week..."

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