I would like to study the energy change due to the inclusion of a chlorine group. However, I got a huge induction energy and eventually a positive sapt0 energy. Using the Huckel guess as well as other tricks (i.e. soscf) as sugessted by this post does not help. (Unbelievable induction energy in SAPT0 - #4 by hokru)
Below is my output file. The cc-pvtz-pp basis set for Mo is used for the cc-pVTZ-minao basis set.
Many thanks for your help.
2-chloroallyl.mpi4.out.txt (75.2 KB)