OccNumbers UHF

Posted by Rosie Coates on September 07, 2006 at 18:19:37:

I'm trying to run a UHF calculation using Occupied and OccNumbers to fill the orbitals. I have two lines (one for alpha, one for beta) for both the Occupied part and for each of the symmetries in the OccNumbers part. I have tried going symm1(alpha) symm1(beta) symm2(alpha) symm2(beta)and symm1(alpha) symm2(alpha) symm1(beta) symm2(beta)but either way I get the message:

RdInp: End of input file for OCCNO option

History of remarks
------------------

Calling history
---------------

last entry: SCF
root: SCF

In the output. It works fine if I do RHF but I'd really like the energy as I'm calculating ionisation energies.

Am I doing something obvious and stupid?

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Re: OccNumbers UHF Valera 16:44:31 9/21/06 (0)

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Comments:
: I'm trying to run a UHF calculation using Occupied and OccNumbers to fill the orbitals. I have two lines (one for alpha, one for beta) for both the Occupied part and for each of the symmetries in the OccNumbers part. I have tried going symm1(alpha) symm1(beta) symm2(alpha) symm2(beta)and symm1(alpha) symm2(alpha) symm1(beta) symm2(beta)but either way I get the message: : RdInp: End of input file for OCCNO option : History of remarks : ------------------ : : Calling history : --------------- : last entry: SCF : root: SCF : : In the output. It works fine if I do RHF but I'd really like the energy as I'm calculating ionisation energies. : Am I doing something obvious and stupid?

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