Re: Different orientations give different energies (sometimes)

Posted by Luis Serrano-Andrés on May 16, 2000 at 21:05:11:

In Reply to: Different orientations give different energies (sometimes) posted by Carmen Sousa on May 09, 2000 at 18:27:09:

Hi Carmen,

Are the corresponding b1 and b2 orbitals really
degenerated in your square calculation?
Have you used the average option of rasscf?
This can degrade the convergence but it might
be important. If you get different energies
it should be because the orbitals are not
exactly equal and this will depend on the starting
orbitals, state, etc. I can think on a calculation
where you set by hand the two orbitals to be
equal in INPORB and use AVERAGE (in the rasscf
program only, unfortunately other programs
do not have that so far).

Best
Luis

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Comments:
: Hi Carmen, : Are the corresponding b1 and b2 orbitals really : degenerated in your square calculation? : Have you used the average option of rasscf? : This can degrade the convergence but it might : be important. If you get different energies : it should be because the orbitals are not : exactly equal and this will depend on the starting : orbitals, state, etc. I can think on a calculation : where you set by hand the two orbitals to be : equal in INPORB and use AVERAGE (in the rasscf : program only, unfortunately other programs : do not have that so far). : Best : Luis