Add to ORKGIn 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: Summar
This paper develops a connection between the phenomenology of chemical bonding and the theory of rel...
We studied the influence of relativistic and electron correlation effects on NMR J-couplings in the ...
In the Hartree-Fock approximation the correlation between the motions of different electrons is larg...
In this thesis we describe a method for relativistic quantum mechanical calculations on molecules. W...
Computational Theoretical Chemnistry is a research area which, as far as electronic structure proble...
Abstract In the present paper the theory for different relativistic methods is presented. Despite a ...
This book presents a unified approach to modern relativistic theory of the electronic structure of a...
The ultimate goal of electronic structure calculations is to make the left and right hand sides of t...
The effect of relativity on the properties of the interhalogens ClF, BrF, BrCl, IF, IBr, and IBr is ...
In this paper we will calculate the effect of spin–orbit coupling on properties of closed shell mole...
A benchmark study of a number of four-component relativistic correlation methods is presented. Bond ...
It is generally acknowledged that the inclusion of relativistic effects is crucial for the theoretic...
The NATO Advanced Study Institute (ASI) on "R@lativistic and Electron Correlation Effects in Molecul...
Extensive theoretical studies on the ground and excited state properties of systems containing heavy...
This paper develops a connection between the phenomenology of chemical bonding and the theory of rel...
We studied the influence of relativistic and electron correlation effects on NMR J-couplings in the ...
In the Hartree-Fock approximation the correlation between the motions of different electrons is larg...
In this thesis we describe a method for relativistic quantum mechanical calculations on molecules. W...
Computational Theoretical Chemnistry is a research area which, as far as electronic structure proble...
Abstract In the present paper the theory for different relativistic methods is presented. Despite a ...
This book presents a unified approach to modern relativistic theory of the electronic structure of a...
The ultimate goal of electronic structure calculations is to make the left and right hand sides of t...
The effect of relativity on the properties of the interhalogens ClF, BrF, BrCl, IF, IBr, and IBr is ...
In this paper we will calculate the effect of spin–orbit coupling on properties of closed shell mole...
A benchmark study of a number of four-component relativistic correlation methods is presented. Bond ...
It is generally acknowledged that the inclusion of relativistic effects is crucial for the theoretic...
The NATO Advanced Study Institute (ASI) on "R@lativistic and Electron Correlation Effects in Molecul...
Extensive theoretical studies on the ground and excited state properties of systems containing heavy...
This paper develops a connection between the phenomenology of chemical bonding and the theory of rel...
We studied the influence of relativistic and electron correlation effects on NMR J-couplings in the ...
In the Hartree-Fock approximation the correlation between the motions of different electrons is larg...