CaHe excited states

[alioua kamel]

Dear users
I plan to calculate the singlet-excited states as they are described in the attached file. Unfortunately, I receive the following error message: 'ORBITAL RECORD 2140.2 CORRESPONDS TO DIFFERENT GEOMETRY' at the first IC calculation of the excited states.
Can anyone help me? 

Thanks in advance.

[Peter Knowles]

The problem occurs because of

do i=1,#energy

  emult(i)=energy(i)

enddo

which redefines the outer loop variable i, which is referenced in the geometry. This causes the hamiltonian evaluator to get confused. You can simply change i to j and it will work - or, more simply,

emult = energy

although emult doesn't get used, so maybe you intend something else.

Peter

On 27 Mar 2024, at 10:34, alioua kamel <kamel...@gmail.com> wrote:

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<CaHe_singlets>