Normal modes of pyridine

Philipp p.marq... at googlemail.com
Thu May 19 16:25:06 UTC 2011


Hi,
I am trying to calculate the normal modes of pyridine. According to
the literature, there should be 27, but I only get 24 (+ 2 rotations).
Could you please help me to get that corrected? Below, you'll find my
input file and the frequencies from the output. The geometry is taken
from a geometry optimization.
Moreover, shouldn't the keyword FULLY_PERIODIC FALSE clean the
rotations? No matter if I set it to TRUE or FALSE, I get them.
Thanks
Philipp

&GLOBAL
  PROJECT pyridine
  RUN_TYPE VIBRATIONAL_ANALYSIS
  PRINT_LEVEL MEDIUM
&END GLOBAL
&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME /basissets/BASIS_SET
    POTENTIAL_FILE_NAME /basissets/GTH_POTENTIALS
    &MGRID
      CUTOFF 400
    &END MGRID
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
      &XC_GRID
         XC_SMOOTH_RHO NN10
         XC_DERIV SPLINE2_SMOOTH
      &END XC_GRID
    &END XC
    &POISSON
     POISSON_SOLVER WAVELET
     PERIODIC NONE
    &END POISSON
    &PRINT
      &MO
        EIGENVALUES
        OCCUPATION_NUMBERS
      &END MO
    &END PRINT
  &END DFT
  &SUBSYS
    &CELL
      ABC 12.0 12.0 12.0
      PERIODIC NONE
    &END CELL
    &TOPOLOGY
        &CENTER_COORDINATES
        &END
    &END
    &COORD
  N         4.8269960628        6.0000000062        5.2702466371
  C         4.8495165743        6.0000000056        6.6254586085
  C         6.0329526636        6.0000000056        7.3984720277
  C         7.2735989940        6.0000000060        6.7262879374
  C         7.2732242112        6.0000000056        5.3149395518
  C         6.0289151637        6.0000000058        4.6437031946
  H         3.8596693359        6.0000000023        7.1213488586
  H         5.9774235079        6.0000000019        8.5004206203
  H         8.2223782279        6.0000000022        7.2916229168
  H         8.2141593943        6.0000000019        4.7377289867
  H         5.9921304648        6.0000000026        3.5369702946
    &END COORD
    &KIND C
      BASIS_SET DZVP-GTH-PBE
      POTENTIAL GTH-PBE-q4
    &END KIND
    &KIND N
      BASIS_SET DZVP-GTH-PBE
      POTENTIAL GTH-PBE-q5
    &END KIND
    &KIND H
      BASIS_SET DZVP-GTH-PBE
      POTENTIAL GTH-PBE-q1
    &END KIND
  &END SUBSYS
  &PRINT
    &GRID_INFORMATION ON
    &END
  &END
&END FORCE_EVAL
&VIBRATIONAL_ANALYSIS
  FULLY_PERIODIC FALSE
  &MODE_SELECTIVE
    RANGE 300. 12000.
  &END MODE_SELECTIVE
  &PRINT
    &MOLDEN_VIB MEDIUM
    &END MOLDEN_VIB
  &END PRINT
&END VIBRATIONAL_ANALYSIS


                        FREQUENCY AND CONVERGENCE LIST
       FREQUENCY    MAXVAL CRITERIA    NORM CRITERIA    CONVERGENCE
  VIB|    29.803     0.529675E-07        0.133E-06           YES
  VIB|    78.819     0.155689E-07        0.391E-07           YES
  VIB|   352.247     0.596226E-07        0.150E-06           YES
  VIB|   390.158     0.643643E-07        0.176E-06           YES
  VIB|   586.975     0.120309E-06        0.302E-06           YES
  VIB|   634.512     0.771358E-07        0.211E-06           YES
  VIB|   688.597     0.524310E-07        0.132E-06           YES
  VIB|   729.000     0.544959E-07        0.149E-06           YES
  VIB|   859.945     0.432768E-07        0.109E-06           YES
  VIB|   915.677     0.756338E-07        0.207E-06           YES
  VIB|   976.816     0.865461E-07        0.217E-06           YES
  VIB|  1018.044     0.857980E-07        0.235E-06           YES
  VIB|  1045.926     0.535032E-07        0.134E-06           YES
  VIB|  1117.084     0.679976E-08        0.186E-07           YES
  VIB|  1191.598     0.536567E-09        0.135E-08           YES
  VIB|  1306.582     0.534871E-10        0.147E-09           YES
  VIB|  1329.351     0.802309E-10        0.201E-09           YES
  VIB|  1415.880     0.302205E-10        0.832E-10           YES
  VIB|  1448.062     0.573378E-11        0.145E-10           YES
  VIB|  1585.364     0.536971E-11        0.131E-10           YES
  VIB|  1590.621     0.754357E-11        0.188E-10           YES
  VIB|  3080.854     0.717029E-11        0.181E-10           YES
  VIB|  3083.847     0.404964E-11        0.101E-10           YES
  VIB|  3101.330     0.777854E-12        0.236E-11           YES
  VIB|  3117.497     0.356266E-11        0.974E-11           YES
  VIB|  3127.769     0.721363E-12        0.133E-11           YES



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