vibration frequency of H2

jia... at vt.edu jia... at vt.edu
Sun Mar 5 05:40:50 CET 2017


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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