[molpro-user] normal mode coordinates
fengbf at mail.ahnu.edu.cn
Thu Nov 25 15:33:09 GMT 2010
Dear molpro user,
In my work, i try to get the normal mode coordinates of a molecule by molpro, but when i compare the result get from molpro with from Gaussian98 code, I find the different results !
For example: O--C--S (linear molecule), V3 antisymmetry normal mode (Q3) :
in Gaussian: Q3: -0.50 Oz + 0.86 Cz - 0.07 Sz ( molecule located Z axis)
in molpro: Q3: -0.14098 Oz + 0.2364 Cz -0.01822 Sz
Can you give me some suggestions?
thanks in advance!
department of physics,
Anhui normal university,China
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