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Re: guess=moread apparently not working well with ecp=read

Alex Granovsky
gran@classic.chem.msu.su


Dear Pedro,

the real reason of convergence problems you encountered
is that lowest-energy SCF solution for your system does not obey
the aufbau principle. Firefly presently has some problems when
dealing with such types of SCF solutions hence the poor SCF
convergence and some problems when reusing previously converged MOs.

All the best,
Alex




On Thu Jun 8 '17 1:44pm, Pedro Silva wrote
------------------------------------------
>The attached input is an (apparently) streaightforward instance of feeding a converged $VEC group at the starting geometry. However, the SCF convergence at the initial point (corresponding to the $VEC group read with guess=moread) is exceedingly slow: more than 100 SCF steps are needed, even with soscf=.t. switched on. Since I do not often find these problems, and the most salient difference between my "usual" cases and this instance is the use of ecp=read, I wonder whether there is some problem arising from the interplay of these groups.


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