vibration frequency of H2

William Tao ywta... at gmail.com
Mon Mar 6 17:32:52 CET 2017


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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