[CP2K:1618] to generate basis sets

[Laino Teodoro]

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
>
> >