[molpro-user] SAPT-DFT calculations of C6 disp coefficients
andreas.hesselmann at chemie.uni-erlangen.de
Fri Jun 29 17:49:35 BST 2007
The option C6 is a logical parameter, so you
have to input something like
sapt,c6=t or sapt,c6=true if you want to have the
dispersion coefficients. Note that in SAPT this
currently only works with dimer centered basis
sets, so you will have some perturbation due to
basis functions centered on the other monomer.
You can reduce it by using a large distance between
the two monomers.
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