[molpro-user] normal mode coordinates
kipeters at wsu.edu
Thu Nov 25 17:09:59 GMT 2010
certainly this is just a different normalization of the normal mode vectors.
On Nov 25, 2010, at 7:33 AM, Eryin Feng wrote:
> 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!
> Eryin Feng
> department of physics,
> Anhui normal university,China
> Molpro-user mailing list
> Molpro-user at molpro.net
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