Example 2 : ClH···OH2

In this example we will successively manipulate the ELF and AIM guesses in order 1) to consider the shell structure of the chlorine atom, 2) build a donor-acceptor guess.

The wave function being written ib the clhoh2.wfn file, the initial ELF and AIM guesses are generated by running

>guess clhoh2.wfn

The original  ELF guess yields  8 group localization volumes: since the three chlorine lone pairs are

gathered in a single V(Cl) volume. It is possible to split this volume in three with the help of update_guess.

 

The K and L shells of Cl which are also gathered C(Cl)  can be separated  adapt_guess

 

 

The donor-acceptor partition model can be built by merging the K(Cl),L(Cl),V(Cl) and V(H1,Cl) on the one hand and the K(O), V(O) and V(H,O) volumes on the other hand. Alternatively we can merge the atomic domains of the AIM partition. For that first rename the _rbas.sbf file as _mut.sbf