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- Werner Kutzelnigg, Wenjian Liu
- The Journal of chemical physics
- 2005

The Dirac operator in a matrix representation in a kinetically balanced basis is transformed to a quasirelativistic Hamiltonian matrix, that has the same electronic eigenstates as the original Dirac matrix. This transformation involves a matrix X, for which an exact identity is derived, and which can be constructed either in a noniterative way or by various… (More)

- Werner Kutzelnigg, Wenjian Liu
- The Journal of chemical physics
- 2009

The calculation of NMR parameters from relativistic quantum theory in a Gaussian basis expansion requires some care. While in the absence of a magnetic field the expansion in a kinetically balanced basis converges for the wave function in the mean and for the energy with any desired accuracy, this is not necessarily the case for magnetic properties. The… (More)

- Wenjian Liu, Werner Kutzelnigg
- The Journal of chemical physics
- 2007

The Dirac operator in a matrix representation in a kinetically balanced basis is transformed to the matrix representation of a quasirelativistic Hamiltonian that has the same electronic eigenstates as the original Dirac matrix (but no positronic eigenstates). This transformation involves a matrix X, for which an exact identity is derived and which can be… (More)

- Werner Kutzelnigg, Ralph Jaquet
- Philosophical transactions. Series A…
- 2006

After a short historical account of the theory of the H3+ ion, two ab initio methods are reviewed that allow the computation of the ground-state potential energy surface (PES) of H3+ in the Born-Oppenheimer (BO) approximation, with microhartree or even sub-microhartree accuracy, namely the R12 method and the method of explicitly correlated Gaussians. The… (More)

- Werner Kutzelnigg
- Journal of Computational Chemistry
- 2007

We start with some biographical notes on Erich Hückel, in the context of which we also mention the merits of Otto Schmidt, the inventor of the free-electron model. The basic assumptions behind the HMO (Hückel Molecular Orbital) model are discussed, and those aspects of this model are reviewed that make it still a powerful tool in Theoretical Chemistry. We… (More)

- Werner Kutzelnigg
- Journal of Computational Chemistry
- 1999

- Werner Kutzelnigg
- The Journal of chemical physics
- 2006

Starting point is the energy expectation value as a functional of the one-particle density matrix gamma and the two-particle density cumulant lambda(2). We decompose gamma into a best idempotent approximation kappa and a correction tau, that is entirely expressible in terms of lambda(2). So we get the energy E as a functional of kappa and lambda(2), which… (More)

- Werner Kutzelnigg
- The Journal of chemical physics
- 2007

It is shown that the exact relativistic wave function of the ground state of H-like ions can be expanded in a kinetically balanced even-tempered Gaussian basis. The error of the overlap integral between exact and approximate wave function depends as approximately n3/2+nu exp[-pisqrt(3/2+nu)n], with nu=-1+sqrt1-Z2/c2, on the size n of the basis, both for the… (More)

- Werner Kutzelnigg, Debashis Mukherjee
- The Journal of chemical physics
- 2004

We analyze the structure and the solutions of the irreducible k-particle Brillouin conditions (IBCk) and the irreducible contracted Schrödinger equations (ICSEk) for an n-electron system without electron interaction. This exercise is very instructive in that it gives one both the perspective and the strategies to be followed in applying the IBC and ICSE to… (More)

- Werner Kutzelnigg
- Physical chemistry chemical physics : PCCP
- 2008

The second-order correlation energy of two-electron ions is studied in terms of an expansion in minimal approximations to the first-order natural orbitals (NOs). The non-linear parameters of these NOs are determined by minimization of the second-order energy. An approximation to the total second-order correlation energy is obtained as a sum of increments… (More)