Why I get a 5000 cm-1 vibration frequency for single H2 molecule?
Jingyun Ye
jingyu... at gmail.com
Tue Dec 2 19:06:14 UTC 2014
INPUT
&VIBRATIONAL_ANALYSIS
DX 1.0E-03
NPROC_REP 24
&PRINT
&PROGRAM_RUN_INFO ON
&END
&MOLDEN_VIB
FILENAME=frequencies.mol
&END
&END
The H2 molecule is in a 20*20*20 box.
Thanks very much!
And using the same input for CO2 molecule. I can only get 3 vibration
modes.
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