[molpro-user] DFT functionals in molpro

Shepard, Christopher chris.shepard at richmond.edu
Wed Jun 25 20:01:26 BST 2014

Hi, I am trying to optimize benzene dimer cation using the M062X DFT and
including Grimme's D3 dispersion function. However I can not figure out how
to input the density functional correctly or get it to read the density
functional. Does anyone know how to input this density functional and
dispersion function correctly?

Also I was wondering if the DFT B3LYP  was available in molpro? I couldn't
find it in the manual.

Thank you, Chris Shepard
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