Efficient Calculation of Magnetic Circular Dichroism Spectra Using Spin-Noncollinear Linear-Response Time-Dependent Density Functional Theory in Finite Magnetic Fields

Excited-state calculations
in finite magnetic fields are presented
in the framework of spin-noncollinear linear-response time-dependent
density functional theory. To ensure gauge-origin invariance, London
atomic orbitals are employed throughout. An efficient implementation
into the Turbomole package, which also includes the resolution
of the identity approximation, allows for the investigation of excited
states of large molecular systems. The implementation is used to investigate
the magnetic circular dichroism spectra of sizable organometallic
molecules such as a zinc tetraazaporphyrin with two fused naphthalene
units, which is a molecule with 57 atoms.