Ceilidh ... Re^3: The huge energy of INITIAL GUESS ORBITALS

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Re^3: The huge energy of INITIAL GUESS ORBITALS

Let me try to explain (after consulting with Alex). When the program MOREADs $VEC group, it calculates matrix elements of some one-electron guess hamiltonian (say, Huckel or Hcore or like this) with this orbitals. No matter whether these orbitals are SCF MOs or CIS-averaged NOs or whatever. The diagonal matrix elements of this H1 are printed as orbital energies when prtmo=1. So you may easily consider these values as arbitrary, especially if $VEC were some natural orbitals.

Tue Nov 1 '11 6:41pm

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