print MO coefficients

Fatemeh fateme.... at gmail.com
Wed Oct 12 14:58:00 UTC 2011


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

here is the input:

&FORCE_EVAL
  &PROPERTIES
   &FIT_CHARGE
    TYPE_OF_DENSITY FULL
   &END FIT_CHARGE
  &END PROPERTIES
  &DFT
   CHARGE 0
   LSD
   &MGRID
    CUTOFF 150
   &END MGRID
   &QS
    EPS_DEFAULT 1.0E-12
   &END QS
   &POISSON
     PERIODIC NONE
     POISSON_SOLVER WAVELET
   &END POISSON
   &SCF
    SCF_GUESS RESTART
    EPS_SCF 1.0E-8
    MAX_SCF 100
   ! &OT
   !  MINIMIZER CG
   !  PRECONDITIONER NONE
   ! &END OT
    &OUTER_SCF
      OPTIMIZER DIIS
      EPS_SCF 1.0E-4
      MAX_SCF 100
    &END OUTER_SCF
   &END SCF
   &XC
    &XC_FUNCTIONAL PADE
    &END XC_FUNCTIONAL
   &END XC
   &PRINT
   &MO
    EIGENVALUES  TRUE
    MO_INDEX_RANGE  0 0
    &EACH
     JUST_ENERGY  1
    &END EACH
   &END MO
   &END PRINT
  &END DFT
  &SUBSYS
   &CELL
      ABC 30.0 30.0 30.0
      PERIODIC NONE
    &END CELL
    &COORD
   C  15.000 15.000 15.000
    &END COORD
    &KIND C
     BASIS_SET DZVP-GTH
     POTENTIAL GTH-PADE-q4
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PRINT_LEVEL MEDIUM
  PROJECT FAR
  RUN_TYPE ENERGY
&END GLOBAL


Thanks.



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