[CP2K:1623] Re: to generate basis sets
Teodoro Laino
teodor... at gmail.com
Mon Dec 8 11:38:17 UTC 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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