- #1
Morberticus
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I'm using the TURBOMOLE program to do some basic HF calculations. They all went fine except for the single oxygen atom.
After doing an extended huckel theory guess to begin with, it recommended these occupations (d2h symmetry). That looks fine to me. The top two orbitals (4 and 5) are singly occupied so I have a triplet.
The trouble is, when I do a dscf calculation, it rearranges them to
This looks completely unphysical to me, as the singly occupied orbitals should remain at the top I would imagine. For my purposes, I need to perform a restricted open hartree-fock, but I have tried an unrestricted hartree-fock calculation for comparison purposes, and it still gives me the unusual ordering above.
Is this normal?
After doing an extended huckel theory guess to begin with, it recommended these occupations (d2h symmetry). That looks fine to me. The top two orbitals (4 and 5) are singly occupied so I have a triplet.
Code:
Nr. Orbital Occupation Energy
5. o 1 b3u 1.000 -0.622769 H = -16.946 eV
4. o 1 b2u 1.000 -0.622769 H = -16.946 eV
3. 1 b1u 2.000 -0.622769 H = -16.946 eV
2. 2 ag 2.000 -1.234914 H = -33.604 eV
1. 1 ag 2.000 -20.665490 H = -562.337 eV
The trouble is, when I do a dscf calculation, it rearranges them to
Code:
5. 1 b1u 2.000 -0.564167 H = -15.352 eV
4. o 1 b3u 1.000 -0.698996 H = -19.021 eV
3. o 1 b2u 1.000 -0.698996 H = -19.021 eV
2. 2 ag 2.000 -1.242835 H = -33.819 eV
1. 1 ag 2.000 -20.666663 H = -562.369 eV
This looks completely unphysical to me, as the singly occupied orbitals should remain at the top I would imagine. For my purposes, I need to perform a restricted open hartree-fock, but I have tried an unrestricted hartree-fock calculation for comparison purposes, and it still gives me the unusual ordering above.
Is this normal?