BSSE calculations

1

I would like to run CP-corrected MP2 calculations. The current version of PSI4 will run calculations for A, B, A+ghostB, B+ghostA, and AB. The old version I used before only calculated A+ghostB, B+ghostA, and AB. How can I make the current version of PSI4 only do calculations for A+ghostB, B+ghostA, and AB? My input is shown below. Thanks.

memory 10000 mb

molecule h2o {
0 1
O -1.551007 -0.114520 0.000000
H -1.934259 0.762503 0.000000
H -0.599677 0.040712 0.000000

0 1
O 1.350625 0.111469 0.000000
H 1.680398 -0.373741 -0.758561
H 1.680398 -0.373741 0.758561

units angstrom
}
set {
basis aug-cc-pvtz
guess sad
scf_type df
freeze_core true
}
energy(‘mp2’,bsse_type=‘cp’)

2

We introduce this change to make the total counterpoise correction energy correct as discussed here: https://github.com/psi4/psi4/issues/1691

We are still working on the many-body expansion code and once that finishes, users will be able to avoid doing monomer calculations in the monomer basis. It cannot be done automatically in the current version.