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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