[molpro-user] Bug in calculation of expactation value of the potential energy operator (POT)

[Evgeniy Gromov]

Dear Developers and Users of Molpro,

There seems to be bug in calculation of expectation
value of the potential energy operator (POT). The
value I get is not equal to <E_total>-<E_kinetic>.
I mean it should be

<E_potential>=<E_total>-<E_kinetic>

shouldn't it?

Best regards,
Evgeniy


-- 
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Dr. Evgeniy Gromov
Theoretische Chemie
Physikalisch-Chemisches Institut
Im Neuenheimer Feld 229
D-69120 Heidelberg
Germany

Telefon: +49/(0)6221/545263
Fax: +49/(0)6221/545221
E-mail: evgeniy at pci.uni-heidelberg.de
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