I have some problems of convergence in gaussian opt
calculations for
Ruthenium nitrosyl complexes. The problem began when
I change a chlorine
atoms in the sphere of coordination of ruthenium by
nitrosyl molecules
(NO). When I try to optimize the geometry of the
complex (charge=+3 and
multiplicity=1) by LanL2DZ or 3-21G* basis I always
found that the
criteria of convergence is not met???
The error is the following:
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
>>>>>>>>>> Convergence criterion not met.
SCF Done: E(RHF) = -6991.67598454 A.U. after
65 cycles
Convg = 0.3086E-04 -V/T
= 2.0035
S**2 = 0.0000
Convergence failure -- run terminated.
Error termination via Lnk1e in //g98/l502.exe.
thanks
bye