pDoS (gaussian basis) output


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Forum Vet
Chris,
The output you report for HOMo and LUMO values describes the situation at the beginning of the SCF process.
Non-variational initial energy

     ------------------------------

Total energy =    -548.336437

1-e energy   =   -1742.723191

2-e energy   =     796.012396

HOMO         =      -0.555745

LUMO         =      -0.413072
 

Therefore, the HOMO and LUMO eigenvalues reported above do not correspond to the eigenvalues at the end of the (converged) SCF process.
The PDOS analysis, instead, utilizes the eigenvalues at the end of the SCF process