F^- + CH₃Cl: Quild transition state search

Sample directory: adf/quild_qmmm_water2/

This example shows how to use the program Quild for a transition state search of the S_N2 reaction of F^- + CH₃Cl

$ADFBIN/quild << eor
Title TransitionState search for Sn2 reaction of F- + CH3Cl
ANALYTICALFREQ
END
XC
 GGA OPBE
END

QUILD
  TSRC
    dist 1 5
    dist 1 6
  SUBEND
END

ATOMS
   C             0.000000     0.000000        0.000000
   H            -0.530807     0.919384693     0.112892
   H            -0.530807    -0.919384693     0.112892
   H             1.061614     0.000000        0.112892
   Cl            0.000000     0.000000       -2.124300
   F             0.000000     0.000000        2.019100
END
Geometry
 TS
End
BASIS
 type TZ2P
 core NONE
END
INTEGRATION 6.0 6.0
SCF
 converge 1.0e-6 1.0e-6
 diis ok=0.01
 iterations 99
END
Charge -1
EPRINT
 SFO noeig noovl
END
endinput
eor