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to cp2k
Dear all,
Could somebody please guide me how to print out the molecular orbital
coefficients after the convergence?
I have tried different options like the following but I could not get
the MO coefficients matrix.
&PRINT
&MO
EIGENVALUES TRUE
MO_INDEX_RANGE 0 0
&EACH
JUST_ENERGY 1
&END EACH
&END MO
&END PRINT