Example: Scalar-Relativistic ZORA Optimization: AuH¶
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