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Vyacheslav
kreme_vg@chemy.kolasc.net.ru

1) Input file - for example for NbCln complexes (n - number of Cl-ligands) - works when the number of ligands (n) is equal 1 or 2. At addition of the third Cl-anion the program cannot read parameters of ECP for it.
How to enter ECP parameters in a case when the complex contains more than two identical atoms?

2) With LANL2DZ the virial ratio in out-file is much greater than 2. Is it normal for ECPs?

3) When I use LANL2DZ parameters for NbFn (1 or 2 F-anions), after a first step of SCF calculation (density converged!) the further calculations always stops because of too big value of RMS gradient. In out file there is the following text:

OPTIMIZATION ABORTED. GRADIENT OUT OF RANGE. MAXIMUM ALLOWED FORCE (FMAXT) = 10.000

Perhaps, it is necessary to take another potential? If it so, what you would recommend to use in case when for the central atom of a complex the LANL2DZ ECP is used? And one more: the FMAXT value should not be changed?
Thanks!