Calculate the Molecular Orbital coefficient using OT

Felipe Zapata tifon... at gmail.com
Thu Jul 14 08:30:29 UTC 2016


Dear all,
I have been calculating the Molecular Orbitals for some molecules using a 
two steps approach: first an initial OT calculation and the using the OT 
result as initial guess for an standard single point calculation.  I was 
wondering if I can avoid the second calculation and print the Molecular 
orbitals coefficients and energies directly from the OT. Is it possible?

Below is a sample of the OT input that I use,

&FORCE_EVAL

  &DFT

    BASIS_SET_FILE_NAME  ./Cp2k/cp2k_basis/BASIS_MOLOPT

    &MGRID

      CUTOFF  400

      NGRIDS  4

    &END

    POTENTIAL_FILE_NAME  ./Cp2k/cp2k_basis/GTH_POTENTIALS

    &QS

      METHOD  GPW

    &END

    &SCF

      ADDED_MOS  0

      EPS_SCF  5e-06

      MAX_SCF  200

      &OT

        MINIMIZER  DIIS

        N_DIIS  7

        PRECONDITIONER  FULL_SINGLE_INVERSE

      &END

      SCF_GUESS  atomic

    &END

    &XC

      &XC_FUNCTIONAL PBE

      &END

    &END

  &END

  &SUBSYS

    &CELL

      ABC   [angstrom] 33.0 33.0 33.0
      PERIODIC  NONE


Best,

Felipe 
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