[molpro-user] multipole moments
Yulia Kalugina
amora at list.ru
Thu Feb 25 14:01:53 GMT 2010
Hello,
I have calculated the multipole moments of the ch4 molecule at hf and mp2,but in the output hf values are equal to the mp2 ones.
Else: for the CH4 molecule the multipole moment of the 5th order is equal to zero. here it is not zero. The hf values of octupole and hexadecapole moments are not correct at all (~5 times for hexa and ~3 times for oct mom). Please, help me, what I did wrong?
Best regards, Yulia
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