#! /bin/sh

# ==============================
# The Molecule Ir-Serie 3 1a  T1 July 2020
# ==============================

#Geometry optimization of a system


"$ADFBIN/adf" <<eor
ATOMS

END

charge 0.0

BASIS
type TZP
core None
createoutput None
END

XC
HYBRID B3LYP 
dispersion grimme3
END

RELATIVISTIC Scalar ZORA
 

GEOMETRY
optim cartesian
converge GRAD=0.0001
END

solvation
solv name=dichloromethane 
surf delley
end

SAVE  TAPE21

BECKEGRID
quality verygood
end

NOPRINT LOGFILE

eor