How can one prevent deleting MOs in SCF?

Subject:

if B is 1s22s22p1, what is Li?

Passfield:

Comments:
: Hi, : I encountered somewhat strange behaviour of scf in deleting supposedly linear dependent MOs. I actually want no MOs to be deleted. But decreasing the OVLDELETE threshold even to 1d-30 does not seem to help (see below). So, I wonder what could be the problem? : Orbital specifications : : Symmetry species 1 2 3 4 : ag bg au bu : Frozen orbitals 0 0 0 0 : Occupied orbitals 4 1 1 4 : Secondary orbitals 106 66 71 103 : Deleted orbitals 12 5 6 9 : Total number of orbitals 110 67 72 107 : Number of basis functions 122 72 78 116 : Molecular charge 0.000 : SCF Algorithm: LK-Cholesky : The actual AO density is used : Number of density matrices in core 200 : Maximum number of NDDO SCF iterations 200 : Maximum number of HF SCF iterations 200 : Threshold for SCF energy change 0.10E-08 : Threshold for density matrix 0.10E-04 : Threshold for Fock matrix 0.15E-04 : Threshold for linear dependence 0.10E-29 : Threshold at which DIIS is turned on 0.15E+00 : Threshold at which QNR/C2DIIS is turned on 0.15E+00 : Threshold for Norm(delta) (QNR/C2DIIS) 0.10E-04 : DIIS extrapolation of the SCF procedure : All orbitals punched on: SCFORB