[CP2K:1623] Re: to generate basis sets

Teodoro Laino teodor... at gmail.com
Mon Dec 8 12:38:17 CET 2008


Why are doing a mode selective run?
and most important.. can you PLEASE post your input file?
Thanks!


lifj wrote:
> 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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