Hello, ADF users,

I am encountering a problem in applying ADF to the frequency calculations
for OThCO (as well as several other uranium compounds). All the first five
displacements (numdif=1) go well, but as soon as the Th atom is displaced
from the molecular plane, the eigenvalues drop drastically (e.g. changing
from -0.66 to -16.33 hartree)!

I am wondering whether this is a problem related to the "variational
collapse" with the Pauli Hamiltonian used in the quasi-relativistic method
of ADF? If anyone has a resolution to this (except ZORA, which I cannot use
yet), please let me know. Thank you very much.

Enclosed here please find the coordinates of OThCO. I am using
INTEGRATION=10 and basis sets IV for actinide, V for C and O.
-----------------------------------------------------------
1 O 1.689457 -.500060 .000000 1 2 3
2 Th -.141995 -.119913 .010000 4 5 6
3 C .333476 2.322273 .000000 7 8 9
4 O .619659 3.447392 .000000 10 11 12
-----------------------------------------------------------

Jun LI
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Received on 1999-05-17 18:54:27