[molpro-user] normal mode coordinates (jacky)
lydia
theochemly at gmail.com
Mon Nov 29 19:04:41 GMT 2010
Hi, Jacky
Are you sure of the way to calculate the normal modes based on the
molpro coefficients?
> mured= sum over all cartesian displacements of the square of the molpro coefficient divided by the corresponding atomic mass
> Here mured = (0.14098)^2/15.99 + (0.2364)^2/12 + (0.01822)^2/31.97= 13.008
I learned from somebody else that the reduced mass is calculated as follows:
1/((0.14098)^2 + (0.2364)^2 + (0.01822)^2)=13.142
Then this normal mode is :
0.14098*sqrt(13.142)=0.511
0.2364*sqrt(13.142)=0.857
0.01822*sqrt(13.142)=0.066
Now I am confused. Can someone help me to make sure about this?
all the best
lydia
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