Example: Scalar-Relativistic ZORA Optimization: AuH

Download ZORA_GO_AuH.run

A simple geometry optimization using the scalar relativistic ZORA option.

$ADFBIN/adf << eor
title  AuH  relativistic ZORA optimization

integration  5.5 5.5 5.5

atoms  Zmat
Au  0 0 0
H   1 0 0  1.5
end

Basis
 Type TZ2P
 Core Small
end

xc
  GGA Becke Perdew
end

relativistic ZORA

geometry
convergence grad=1e-4
end

end input
eor