#! /bin/sh

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

#tddft calculation of 40 excited states, T and S


"$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
 

EXCITATIONS
lowest 40
END

TDA

SOPERT
END

solvation
solv name=dichloromethane 
surf delley
end

SAVE  TAPE21

BECKEGRID
quality verygood 
end

NOPRINT LOGFILE

eor