[molpro-user] Wavefunction input

Jayashree yfpjaya at gmail.com
Wed Dec 17 03:05:31 GMT 2008

In the online manual example of h2s_diab1.com under quasi-diabatization
procedure, the hf input has the following wavefunction specification-


which means that a wavefunction of space symmetry 2(corresponding to B1
irreducible representation) of 2S=4 (quintet) is being calculated.
The next line with MULTI program has the following  input -

wf,18,2;state,2;            !1B1 and 1A2 states
natorb,reforb               !Save reference orbitals on reforb
noextra}                    !Dont use extra symmetries

I have two questions-
1. There are 2 states being calculated of space symmetry 2, i.e, belonging
to B1 representation. How does this input allow calculation of a state
belonging to A2 representation? Have I misunderstood the input? (the output
also says that there are 2 states of sym 2 being calculated)
2. HF calculation is being done for a quintet and the multi calculation is
being done for a singlet. Is this a meaningful thing to do?

I apologize if these are naive questions.

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