SCM: Quild Manual

Geometry optimization of pure spin state for spin-contaminated system

$ADFBIN/quild << eor
Title InorgChimActa paper

EPRINT
  SFO NOEIG NOOVL
END

XC
 GGA OPBE
END

GEOMETRY
END

BASIS
 type TZP
 core SMALL
END

SCF
 Iterations 99
 Diis ok=0.01
 Mix 0.1
 converge 1.0e-6 1.0e-6
END

INTEGRATION 6.0 6.0 6.0

QUILD

  INTERACTIONS
    TOTAL  description 1
    S2CORR description 2
  SUBEND

  DESCRIPTION 1
    Occupations smearq=0.0 &
       AA1           4.0     //      5.0
       AA2           0.0     //      0.0
       EE1           8.0     //      8.0
       EE2           6.0     //      4.0
      AAA1           0.0     //      0.0
      AAA2           4.0     //      4.0
      EEE1           6.0     //      6.0
      EEE2           4.0     //      4.0
    End
    CHARGE 0.0 1.0
    Unrestricted
  SUBEND

  DESCRIPTION 2
    Occupations smearq=0.0 &
       AA1           5.0     //      4.0
       AA2           0.0     //      0.0
       EE1           8.0     //      8.0
       EE2           6.0     //      4.0
      AAA1           0.0     //      0.0
      AAA2           4.0     //      4.0
      EEE1           6.0     //      6.0
      EEE2           4.0     //      4.0
    End
    CHARGE 0.0 3.0
    Unrestricted
  SUBEND

END
SYMMETRY D(5H)

ATOMS
 V       0.00000     0.00000     0.00000
 C       1.20500    -1.66000     0.00000
 C       0.37237    -1.66000     1.14602
 C      -0.97487    -1.66000     0.70828
 C      -0.97487    -1.66000    -0.70828
 C       0.37237    -1.66000    -1.14602
 H       2.29965    -1.70014     0.00000
 H       0.71063    -1.70014     2.18710
 H      -1.86046    -1.70014     1.35170
 H      -1.86046    -1.70014    -1.35170
 H       0.71063    -1.70014    -2.18710
 C      -0.97487     1.66000     0.70828
 C       0.37237     1.66000     1.14602
 C       1.20500     1.66000     0.00000
 C       0.37237     1.66000    -1.14602
 C      -0.97487     1.66000    -0.70828
 H      -1.86046     1.70014     1.35170
 H       0.71063     1.70014     2.18710
 H       2.29965     1.70014     0.00000
 H       0.71063     1.70014    -2.18710
 H      -1.86046     1.70014    -1.35170
END

endinput
eor