MOLPRO

33 SYMMETRY-ADAPTED INTERMOLECULAR PERTURBATION THEORY 246
[6] A. Heßelmann and G. Jansen, Phys. Chem. Chem. Phys. 5, 5010 (2003).
Density fitting DFT-SAPT (DF-DFT-SAPT):
[7] A. Heßelmann, G. Jansen and M. Schütz, J. Chem. Phys. 122, 014103 (2005).
(See also:
K. Szalewicz, K. Patkowski and B. Jeziorski, Struct. Bond 116, 43 (2005)
and references therein for a related approach to DFT-SAPT termed SAPT(DFT))
33.2 First example
A typical input for SAPT has the following form:
r=5.6
geometry={nosym; he1; he2,he1,r}
basis=avqz
!wf records
ca=2101.2
cb=2102.2
!monomer A
dummy,he2
{hf; save,$ca}
sapt;monomerA
!monomer B
dummy,he1
{hf; start,atdens; save,$cb}
sapt;monomerB
!interaction contributions
sapt;intermol,ca=$ca,cb=$cb
Here the sapt;monomerA/B store some informations about the two monomers which are
needed in the subsequent SAPT calculation invoked by sapt;intermol. The individual
interaction energy terms are stored (in millihartree) in distinct variables and may be collected in
arrays for producing potential energy surfaces. For example the input
geometry={nosym; he1; he2,he1,r}
basis=avtz
!wf records
ca=2101.2
cb=2102.2
!distances
dist=[4.5,5.0,5.5,5.6,6.0,6.5,7.0]
do i=1,#dist