[CP2K:795] gfortran error compiling with libint/PM6 question

[Teodoro Laino]

Dear Radsci,

On 12 Mar 2008, at 00:34, radsci2008 wrote:

> In binaries compiled without libint, PM6 gives errors for structures
> with many of the elements for which there are parameters, with the
> traceback indicating a sourcefile with "_exchange" in its name.  As I
> recall cp2k depends on libint for exchange; is lack of libint the
> reason for the PM6 error, or is it unrelated?


It is unrelated. Libint is used only for the hybrid-functionals in  
DFT (to evaluate the exact HF exchange).
In PM6 libint is not used. Moreover PM6 is still under HIGHLY  
development status.
Wouldn't suggest you to use it for the time being.

In particular at the moment PM6 "should" work only for the non-d and  
non-f element. Transition metals are not supported yet.

Teo

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