In this thesis we describe a method for relativistic quantum mechanical calculations on molecules. We obtain relativistic zero order wave functions by the use of the Dirac-Fock method and improve these by relativistic Configuration Interaction. This opens the way for an accurate ab initio treatment of both relativity and electron correlation in molecules or clusters that contain one or more heavy nuclei. ... Zie: Summary
In this chapter we focus first on the theoretical methods and relevant computational approaches to c...
Abstract In the present paper the theory for different relativistic methods is presented. Despite a ...
Relativity has a significant influence in chemistry. This only the case for chemical systems with el...
In this thesis we describe a method for relativistic quantum mechanical calculations on molecules. W...
This book presents a unified approach to modern relativistic theory of the electronic structure of a...
Computational Theoretical Chemnistry is a research area which, as far as electronic structure proble...
The basic ideas of relativistic quantum chemistry are highlighted, with the most important ingredien...
Our program concerns the theoretical investigations of the dynamic effects of relativity and electro...
A quantum mechanical equation H Psi = E Psi is composed of three components, viz., Hamiltonian H, wa...
Given the remarkable advances in relativistic quantum chemistry, some conceptual aspects still remai...
In the Hartree-Fock approximation the correlation between the motions of different electrons is larg...
Einstein proposed his theory of special relativity in 1905. For a long time it was believed that thi...
This thesis concerns quadratic response properties, foremost their application to properties related...
Hartree-Fock theory, a computational method to solve electronic structure of molecules, is reviewed ...
The NATO Advanced Study Institute (ASI) on "R@lativistic and Electron Correlation Effects in Molecul...
In this chapter we focus first on the theoretical methods and relevant computational approaches to c...
Abstract In the present paper the theory for different relativistic methods is presented. Despite a ...
Relativity has a significant influence in chemistry. This only the case for chemical systems with el...
In this thesis we describe a method for relativistic quantum mechanical calculations on molecules. W...
This book presents a unified approach to modern relativistic theory of the electronic structure of a...
Computational Theoretical Chemnistry is a research area which, as far as electronic structure proble...
The basic ideas of relativistic quantum chemistry are highlighted, with the most important ingredien...
Our program concerns the theoretical investigations of the dynamic effects of relativity and electro...
A quantum mechanical equation H Psi = E Psi is composed of three components, viz., Hamiltonian H, wa...
Given the remarkable advances in relativistic quantum chemistry, some conceptual aspects still remai...
In the Hartree-Fock approximation the correlation between the motions of different electrons is larg...
Einstein proposed his theory of special relativity in 1905. For a long time it was believed that thi...
This thesis concerns quadratic response properties, foremost their application to properties related...
Hartree-Fock theory, a computational method to solve electronic structure of molecules, is reviewed ...
The NATO Advanced Study Institute (ASI) on "R@lativistic and Electron Correlation Effects in Molecul...
In this chapter we focus first on the theoretical methods and relevant computational approaches to c...
Abstract In the present paper the theory for different relativistic methods is presented. Despite a ...
Relativity has a significant influence in chemistry. This only the case for chemical systems with el...
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