Re: CCL:rhf water with GAMESS

 Steve,
I would agree with you. However, I compiled both versions myself and there was nothing about changed defaults then. Even if this is the case this does not look too good. 
 By the way, rotations and translations changed the place in the table too.
 Thank you for the comment. Regards,
       --- Dmitri Rozmanov.
 Steve Williams wrote:
 
 Dmitri:
Is it possible that the default option(s) on frequency calculations has changed between these two versions? It looks like in one the rotational and translational modes have been projected out of the vibrational Hessian, and in the other case they have not. Perhaps this is an option that is chosen at compile time? 
 Steve
 At 10:43 AM 4/27/2005 -0400, you wrote:
 
 Dear Colleagues,
I am trying to do some testing calculation of the water molecule with GAMESS by RHF method. What is strange that GAMESS from 19 MAY 2004 (R3) gives me different frequencies 
 than GAMESS from 14 JAN 2003 (R2) using exactly the same input file:
 Here is what I get for the located point using 19 MAY 2004 (R3) version:
 TOTAL ENERGY      =      -76.0468293144
1 2 3 4 5 
        FREQUENCY:       280.21      236.50      193.39        0.00 0.01
REDUCED MASS: 1.04398 1.00783 1.12583 6.00352 6.00351 IR INTENSITY: 2.76026 0.00000 7.96375 0.00000 0.00000 
                           6           7           8           9
        FREQUENCY:         0.02     1748.03     4157.15     4280.38
     REDUCED MASS:      6.00530     1.08292     1.04494     1.08395
     IR INTENSITY:      0.00000     2.00034     1.13027     2.55149
 Here is what I get for the located point using 14 JAN 2003 (R2) version:
 TOTAL ENERGY      =      -76.0468293144
1 2 3 4 5 
        FREQUENCY:         0.04        0.04        0.04        0.63 0.67
REDUCED MASS: 6.00352 5.98077 5.99453 1.00823 1.04374 IR INTENSITY: 0.00000 0.00001 0.00000 0.03196 2.73975 
                           6           7           8           9
        FREQUENCY:         0.73     1753.77     4166.99     4290.52
     REDUCED MASS:      1.12669     1.08346     1.04444     1.08404
     IR INTENSITY:      8.41034     2.67853     0.48998     1.76857
 Does anybody know what is going on?
 Below, the input itself is given.
 Thank you in advance. Regards,
         --- Dmitri Rozmanov.
----------------------------------------------------------------------------------- 
  $CONTRL
     SCFTYP=RHF
     ICHARG=0
     MULT=1
     RUNTYP=OPTIMIZE
     EXETYP=RUN
     MAXIT=200
     COORD=UNIQUE
  $END
  $SYSTEM
     TIMLIM=30000
     MEMORY=15000000
  $END
  $BASIS
     GBASIS=DZV
     NDFUNC=1        NPFUNC=1
     DIFFSP=.F.      DIFFS=.F.
  $END
  $SCF
     CONV=1.0d-8
     DIRSCF=.TRUE.
  $END
  $STATPT
     OPTTOL = 1e-10
     NSTEP=300
     HSSEND=.TRUE.
  $END
  $GUESS
     GUESS=HUCKEL
     !GUESS=MOREAD
  $END
  $FORCE
     TEMP(1)=298.15
     !NVIB=2
  $END
  $DATA
  H2O RHF DZV(1p1d)  OPTIMIZE/HESSIAN / R-1080-01
  C1
  O           8.0   0.0   0.0  0.0
  H           1.0   0.0   0.7  0.7
  H           1.0   0.0   0.7  -0.7
  $END
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 Steve Williams
 A. R. Smith Department of Chemistry
 Appalachian State University
 Boone, NC 28608
 USA
 828-262-2965