London orbitals allows for non-perturbative treatment of magnetic fields. This can be used to explore how molecules behave in very strong finite magnetic fields, and also be used to probe complicated magnetic properties like hypermagnetizability without resorting to response theory. Classical MP2 and an atomic orbital based variant of MP2 with a Laplace transform ansatz were introduced to the London program, and successfully used to perform different quantum chemical calculations entailing magnetic fields of finite size
We give an account of some recent advances in the development of ab initio methods for the calculati...
Magnetic hypersusceptibilities and hypershielding at the nuclei ofBH, CH$^+$, C$_4$H$_4$, and C$_8$H...
We present the first gauge-origin-independent, frequency-dependent calculations of the hypermagnetiz...
Magnetic properties of molecules such as magnetizabilities represent second order derivatives of the...
I Molecular magnetism is usually studied perturbatively I such an approach is highly successful and ...
We present a derivation and efficient implementation of the formally complete analytic second deriva...
Most available literature on molecular systems in magnetic fields are limited to special cases: Eith...
The GW approximation and the Bethe–Salpeter equation have been implemented into the Turbomole progra...
Perturbative studies of molecular magnetism I Molecular magnetism is usually studied perturbatively ...
The use of multireference perturbation theory (MRPT) for the calculation of the magnetic coupling in...
A rigorous analysis is carried out concerning the use of Cholesky decomposition (CD) of two-electron...
External non-uniform magnetic fields acting on molecules induce non-collinear spin densities and spi...
The work herein is concerned with developing computational models to understand molecules. The under...
We report on a formulation and implementation of a scheme to compute nuclear magnetic resonance (NMR...
We present a gauge-origin independent formulation of the Faraday B term of magnetic circular dichroi...
We give an account of some recent advances in the development of ab initio methods for the calculati...
Magnetic hypersusceptibilities and hypershielding at the nuclei ofBH, CH$^+$, C$_4$H$_4$, and C$_8$H...
We present the first gauge-origin-independent, frequency-dependent calculations of the hypermagnetiz...
Magnetic properties of molecules such as magnetizabilities represent second order derivatives of the...
I Molecular magnetism is usually studied perturbatively I such an approach is highly successful and ...
We present a derivation and efficient implementation of the formally complete analytic second deriva...
Most available literature on molecular systems in magnetic fields are limited to special cases: Eith...
The GW approximation and the Bethe–Salpeter equation have been implemented into the Turbomole progra...
Perturbative studies of molecular magnetism I Molecular magnetism is usually studied perturbatively ...
The use of multireference perturbation theory (MRPT) for the calculation of the magnetic coupling in...
A rigorous analysis is carried out concerning the use of Cholesky decomposition (CD) of two-electron...
External non-uniform magnetic fields acting on molecules induce non-collinear spin densities and spi...
The work herein is concerned with developing computational models to understand molecules. The under...
We report on a formulation and implementation of a scheme to compute nuclear magnetic resonance (NMR...
We present a gauge-origin independent formulation of the Faraday B term of magnetic circular dichroi...
We give an account of some recent advances in the development of ab initio methods for the calculati...
Magnetic hypersusceptibilities and hypershielding at the nuclei ofBH, CH$^+$, C$_4$H$_4$, and C$_8$H...
We present the first gauge-origin-independent, frequency-dependent calculations of the hypermagnetiz...