[molpro-user] DF-DFT-SAPT fails with PBE0 hybrid functional
leonid.shirkov at gmail.com
Mon May 19 09:38:30 BST 2014
The paragraph 35.5 of the manual says:
"Currently only the ALDA xc-kernel is implemented for the case SAPT
LEVEL=3 and SAPT FITLEVEL=3.
This means that a corresponding SAPT calculation would be uncompatible
monomer orbitals/orbital energies..."
It may be the answer to my question. However, it does not explain how
the authors of the above mentioned article
managed to use PBE0 with DF.
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