to generate basis sets

lifj yon... at gmail.com
Mon Dec 8 12:35:02 CET 2008


Dear Teo,
        Thank you for your reply!
        This is part of the output file of the calculation of Au2
molecule:

 
-------------------------------------------------------------------------------
                         FREQUENCY AND CONVERGENCE LIST
       FREQUENCY    MAXVAL CRITERIA    NORM CRITERIA    CONVERGENCE
  VIB|    26.359     0.154732E-08        0.352E-08           YES
  VIB|    34.095     0.310332E-09        0.445E-09           YES
  VIB|    34.533     0.134181E-09        0.308E-09           YES
  VIB|   151.394     0.113265E-06        0.245E-06           YES

    And this is part of .mol file which is one of the result file:

    [Molden Format]
 [FREQ]
       26.359014
       34.094730
       34.533340
      151.394165
 [FR-COORD]
 Au      -2.434346       0.001622       0.003254
 Au       2.423397      -0.000403       0.005041
 [FR-NORM-COORD]
 vibration      1
    -0.672407      -0.000390       0.074319
    -0.669838      -0.299622       0.062360
 vibration      2
     0.008341       0.751098       0.204687
     0.008259      -0.115757      -0.616780
 vibration      3
    -0.001571      -0.487019      -0.459778
    -0.001185      -0.252573      -0.698297
 vibration      4
    -0.688998      -0.151901       0.238370
     0.554939       0.329632      -0.169627

 It is not like the output file you give, four frequencies is obtained
from the calculation, not six and not one.  There should only be one
vibrational frequency, I do not know how to analyze the other three
frequencies.

Fujun

On 12月8日, 上午1时23分, Laino Teodoro <teodor... at gmail.com> wrote:
> Fujun,
> Regarding the basis set, please browse the threads or use the search  
> feature of the google group. There have been
> already quite few discussion for that and you will find an answer to  
> your question.
>
> About the vibrational frequency calculation I don't see where is the  
> problem. For H2-vib.inp (in regtests), which is a linear
> molecule, the output looks like:
>
>   VIB| Cartesian Low frequencies --- -13.813     -13.205      
> 12.261      13.622
>   VIB| Cartesian Low frequencies ---  14.271      308.60
>   VIB| Frequencies after removal of the rotations and translations
>   VIB| Internal  Low frequencies ---  308.59
>
>   VIB|                        NORMAL MODES - CARTESIAN DISPLACEMENTS
>   VIB|
>   VIB|                         1
>   VIB|Frequency (cm^-1)  3855.481389
>   VIB|Intensities           0.000000
>   VIB|Red.Masses (a.u.)     1.007970
>   VIB|Frc consts (a.u.)     0.570209
>    ATOM  EL             X     Y     Z        X     Y     Z        
> X     Y     Z
>       1  H             0.00  0.71  0.00
>       2  H            -0.00 -0.71 -0.00
>
> So to me looks like it is written in english:
> VIB| Frequencies after removal of the rotations and translations
> VIB| Internal  Low frequencies ---  308.59
>
> Maybe reading carefully the output would solve already part of your  
> problems.
> Anyway, if you think that what you read in the output is not clear  
> enough, PLEASE,
> post the statement which is not clear, we can comment further on that.
> Teo
>
> On 7 Dec 2008, at 15:01, lifj wrote:
>
>
>
>
>
> > Hi, every body!
>
> >        Since there are only limited basis sets for transition metals,
> > I need to generate some basis set by myself. So, If you know anything
> > about this, would you please share it and you experience with me? I
> > will very appreciate if you can provide some examples of the
> > generation of basis sets.
>
> >        Another question I have to consult is about the frequecy
> > calculation. When I did the vibrational analysis of  Au2 molecule, I
> > found two or three frequencies in the result file. For a linear
> > molecule, there should be 3n-5 vibrational frequencies, and as for
> > Au2, there should be 1 vibrational frequecies. So, I wandor if cp2k
> > also give the frequecies which not come from vibration, such as from
> > rotation.
>
> >        Any word you say, will be helpful!
>
> >       Thank you  for your time!
>
> >  Fujun- 隐藏被引用文字 -
>
> - 显示引用的文字 -


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