vibration frequency of H2

jia... at vt.edu jia... at vt.edu
Mon Mar 6 17:48:47 CET 2017


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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