vibration frequency of H2

jia... at vt.edu jia... at vt.edu
Tue Mar 7 22:27:05 CET 2017


Hi Matt,

The geometry is optimized. 
The vibration analysis, in the out file, in FREQUENCY AND CONVERGENCE LIST, 
it shows the vib CONVERGENCE is YES. Although the TRACKED MODE NOT 
CONVERGED. 

On Monday, March 6, 2017 at 6:14:37 PM UTC-5, Matt W wrote:
>
> If the mode selective works correctly, it should give (numerically) 
> identical results for modes that converge. Did your run converge?
>
> Matt
>
> On Monday, March 6, 2017 at 4:48:47 PM UTC, jia... at vt.edu wrote:
>>
>> 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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