[molpro-user] normal mode coordinates

[Kirk Peterson]

Dear Eryin,

certainly this is just a different normalization of the normal mode vectors.

regards,

-Kirk

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
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