Add to ORKGA benchmark study of a number of relativistic correlation methods is presented. Bond lengths, harmonic frequencies, and dissociation energies of the molecules F-2, Cl-2, Br-2, I-2, and At-2 are calculated at various levels of theory, using both the Schrodinger and the Dirac-Coulomb-(Gaunt) Hamiltonian. (C) 1996 American Institute of Physics
Thesis (Ph.D.), Chemistry, Washington State UniversityThe relativistic correlation consistent basis ...
We have calculated the (13) C\u2005NMR chemical shifts of a large ensemble of halogenated organic mo...
This review article deals with some case studies of relativistic and correlation effects in atomic s...
A benchmark study of a number of relativistic correlation methods is presented. Bond lengths, harmon...
A benchmark study of a number of four-component relativistic correlation methods is presented. Bond ...
The effect of relativity on the properties of the interhalogens ClF, BrF, BrCl, IF, IBr, and IBr is ...
The effect of relativity on the properties of the interhalogens ClF, BrF, BrCl, IF, IBr, and IBr is ...
In this thesis we describe a method for relativistic quantum mechanical calculations on molecules. W...
In this work, we investigate the influence of correlating core electrons on the relativistic correct...
A relativistic four-component study was performed for the XeF(2) molecule by using the Dirac-Coulomb...
Author Institution: Department of General and Inorganic Chemistry, E\'{o}tv\'{o}s University; Depart...
Results and details of molecular Fock-Dirac-(Breit) calculations on CH4, SiH4, GeH4, SnH4, and PbH4 ...
The performance of 17 exchange-correlation functionals for molecules containing heavy elements are n...
Relativistic four-component electronic structure theory using both wave-function (Dirac-Coulomb-Hart...
Our program concerns the theoretical investigations of the dynamic effects of relativity and electro...
Thesis (Ph.D.), Chemistry, Washington State UniversityThe relativistic correlation consistent basis ...
We have calculated the (13) C\u2005NMR chemical shifts of a large ensemble of halogenated organic mo...
This review article deals with some case studies of relativistic and correlation effects in atomic s...
A benchmark study of a number of relativistic correlation methods is presented. Bond lengths, harmon...
A benchmark study of a number of four-component relativistic correlation methods is presented. Bond ...
The effect of relativity on the properties of the interhalogens ClF, BrF, BrCl, IF, IBr, and IBr is ...
The effect of relativity on the properties of the interhalogens ClF, BrF, BrCl, IF, IBr, and IBr is ...
In this thesis we describe a method for relativistic quantum mechanical calculations on molecules. W...
In this work, we investigate the influence of correlating core electrons on the relativistic correct...
A relativistic four-component study was performed for the XeF(2) molecule by using the Dirac-Coulomb...
Author Institution: Department of General and Inorganic Chemistry, E\'{o}tv\'{o}s University; Depart...
Results and details of molecular Fock-Dirac-(Breit) calculations on CH4, SiH4, GeH4, SnH4, and PbH4 ...
The performance of 17 exchange-correlation functionals for molecules containing heavy elements are n...
Relativistic four-component electronic structure theory using both wave-function (Dirac-Coulomb-Hart...
Our program concerns the theoretical investigations of the dynamic effects of relativity and electro...
Thesis (Ph.D.), Chemistry, Washington State UniversityThe relativistic correlation consistent basis ...
We have calculated the (13) C\u2005NMR chemical shifts of a large ensemble of halogenated organic mo...
This review article deals with some case studies of relativistic and correlation effects in atomic s...