manual
quickstart
instguide
update
basis
Next: 33.7 Examples
Up: 33 SYMMETRY-ADAPTED INTERMOLECULAR PERTURBATION
Previous: 33.5 Density fitting
Contents
Index
33.6 SAPT with ECP's
If effective core potentials (ECP's) are used in the monomer calculations,
it is important to add the
(HF) term to the SAPT interaction
energy (see K. Patkowski, K. Szalewicz, J. Chem. Phys. 127
(2007) 164103). For examples for the calculation of
(HF)
see sections 33.4 and 33.7.
molpro@molpro.net 2012-02-05