How can one prevent deleting MOs in SCF?

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Posted by Evgeniy on November 14, 2013 at 14:20:30:


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

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if B is 1s22s22p1, what is Li?



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