From: Karine Costuas <karine.costuas_at_email.domain.hidden>
Date: Tue, 18 Nov 2003 09:43:13 +0100
X-Mailer: Mozilla 4.78 [fr] (X11; U; Linux 2.4.8-26mdk i686)

Dear ADF users,

I would like to compute vibrational frequencies using the QMMM method (adf 2002.01). My jobs crash always during the final steps (see below), after writing the QM results (frequencies + intensities).
Moreover, can someone explain me the meaning of those frequencies, the MM part of the molecule being excluded.

Thanks in advance, regards,

Karine Costuas

Output

 ============================
 Statistical Thermal Analysis  ***  ideal gas assumed  ***
 ============================

 Pressure:                  1.000000 atm.
 Temperature:             298.150000 K
 
 

 Moments of Inertia (and direction vectors)
 ==========================================

        4983.6238       5505.8715       7679.5916
 ------------------------------------------------
          -0.1683          0.9423         -0.2895
           0.9776          0.1972          0.0733
          -0.1261          0.2707          0.9544
 

     Temp                                                       Transl     Rotat    Vibrat     Total
     ----                                                       ------     -----    ------     -----

     298.15   Entropy (cal/mole-K):                             43.585    33.710    59.216   136.511
              Internal Energy (Kcal/mole):                       0.889     0.889   180.284   182.061
              Constant Volume Heat Capacity (cal/mole-K):        2.981     2.981    63.814    69.775
******************
logfile
<Nov17-2003> <16:51:26>  >>>> TOTEN
<Nov17-2003> <17:16:57>  >>>> POPAN
<Nov17-2003> <17:16:58>  >>>> DEBYE
<Nov17-2003> <17:17:02>  >>>> AMETS
<Nov17-2003> <17:17:14>  >>>> FOCKC
<Nov17-2003> <17:21:42>  >>>> ENGRAD
<Nov17-2003> <17:58:13>  Force Constants computed

-- 
Karine Costuas
Chargee de recherche
LCSIM UMR 6511
Universite de Rennes 1

  Received on 2003-11-18 09:38:49