[molpro-user] A question about the dummy atom in SAPT calculation in molpro

[Glen Jenness]

Cong,

In this case dummy denotes which atoms are "ghost" atoms (i.e. nuclear
mass=0).

Glen Jenness


> Dear everyone,
>
>  Hello!
>
>  According to the manual of molpro, an example input for SAPT calculation
> is
>
> 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
> *******************************************
>
> My question is, since SAPT is BSSE free, why there is a "dummy" in the
> input file? If I omit the "dummy" in the input, the problem is error
> terminated.
>
> Thank you very much and best regards
> Cong Wang
>
> Ph.D. student
> Department of Chemistry
> Laboratory for Instruction in Swedish
> University of Helsinki
> A.I. Virtanens plats 1
> P.O. Box 55
> FI-00014 University of Helsinki
> FINLAND
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