[CP2K-user] GEO_OPT a molecular is 10000 time longer then gaussian

[Linfeng Gan]

Hi all,

When I optimized 1-butene molecular at B3lYP/6-311G** level, it took much 
much longer than gaussian16 did.  I had test optimizer CG, BDGS and LBFGD, 
nothing better. It seems the optimizers have some efficiency issues. All 
three optimizer had taken at least 150 optimization steps to get the final 
structure, but the initial structure had been optimized by gaussian.   How 
could I improve that?

 

Best

Linfeng
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