vibration frequency of H2
William Tao
ywta... at gmail.com
Mon Mar 6 21:58:44 UTC 2017
Try to follow the Task No. 1 in the following link.
https://www.cp2k.org/exercises:2015_ethz_mmm:infra_red?s[]=vibrational
Hope it helps.
在 2017年3月6日星期一 UTC-6上午10:48:47，jia... at vt.edu写道：
>
> Dear William,
>
> Thank you for responding.
>
> I just want to know whether my script is right or not, so I can use it to
> calculate large system.
>
> Jiamin
>
> On Monday, March 6, 2017 at 11:32:53 AM UTC-5, William Tao wrote:
>>
>> For such diatomic system, you could calculate vibrational frequency by
>> yourself using finite differentiation.
>>
>> 在 2017年3月4日星期六 UTC-6下午10:40:50，jia... at vt.edu写道：
>>>
>>> Dear all,
>>>
>>> I optimized the H2 system with tighter convergence criteria
>>> EPS_SCF 1E-8
>>> MAX_FORCE 5E-5
>>>
>>> Then I use following script to calculate the vibration frequency:
>>>
>>> &VIBRATIONAL_ANALYSIS
>>> INTENSITIES
>>> NPROC_REP 16
>>> DX 0.001
>>> &MODE_SELECTIVE
>>> &INVOLVED_ATOMS
>>> INVOLVED_ATOMS 1 2
>>> &END INVOLVED_ATOMS
>>> &END MODE_SELECTIVE
>>> &PRINT
>>> &PROGRAM_RUN_INFO ON
>>> &END
>>> &END
>>> &END
>>>
>>> I get the vibration is 429.830 1221.671 2595.744 5189.575
>>>
>>>
>>> But when I delete the &MODE_SELECTIVE session using
>>> &VIBRATIONAL_ANALYSIS
>>> INTENSITIES
>>> NPROC_REP 16
>>> DX 0.001
>>> &PRINT
>>> &PROGRAM_RUN_INFO ON
>>> &END
>>> &END
>>> &END
>>> I get different vibration 22.484153 22.484154 3556.728838
>>>
>>> How does the MODE_selective affects the vibration?
>>>
>>> I have attached the input and output files for geometry optimization and
>>> vibration frequency analysis.
>>>
>>> Sorry to bother you and thanks for your help!
>>> Jiamin Wang
>>>
>>>
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