correct HF orbitals

Antara Dutta dutta at
Thu Jan 15 22:17:06 GMT 2004


I've a system comprising of two atomic oxygen and one Iodine atom, they are infinitely separated at dissociation limit. Using Molpro, I did HF calc. but got wrong orbitals with Iodine (n+1)s orbitals twice and no electron in py or pz orbitals, and one of the atomic oxygen contains one extra electron in p orbitals (2p5). By rotating the orbitals, I got ionic atoms with high dipole moment value and the electron occupancy wasn't correct. How can I get correct atomic orbitals for neutral atomic dissociation limit?


Antara Dutta
Emerson Center for Scientific Computation 
& Deptt. of Chemistry,
Emory University,
Atlanta, GA 30322, USA. 
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