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

David Shobe


I have to ask whether the $VEC group is from another ECP calculation, or from an all-electron calculation.  

Also, are you using diffuse functions? (I can't figure out which basis is actually being used). My experience with Firefly is that diffuse functions take a long time to converge because they frequently have near-linear-dependence.

--David Shobe

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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