37.6 SAPT with ECP's

If effective core potentials (ECP's) are used in the monomer calculations, it is important to add the $\delta$(HF) term to the SAPT interaction energy (see K. Patkowski, K. Szalewicz, J. Chem. Phys. 127 (2007) 164103). For examples for the calculation of $\delta$(HF) see sections 37.4 and 37.7.



molpro@molpro.net 2018-10-21