P. Hoggan

collaborators

3 papers

physics.chem-ph2011

Quantum Monte Carlo facing the Hartree-Fock symmetry dilemma: The case of hydrogen rings

Peter Reinhardt, Julien Toulouse, Roland Assaraf +2

When using Hartree-Fock (HF) trial wave functions in quantum Monte Carlo calculations, one faces, in case of HF instabilities, the HF symmetry dilemma in choosing between the symme…

physics.chem-ph2010

Quantum Monte Carlo calculations of electronic excitation energies: the case of the singlet $n \to π^{*}$ (CO) transition in acrolein

Julien Toulouse, Michel Caffarel, Peter Reinhardt +2

We report state-of-the-art quantum Monte Carlo calculations of the singlet $n \to π^{*}$ (CO) vertical excitation energy in the acrolein molecule, extending the recent study of Bouab…

quant-ph2010

How specific exponential type orbitals recently became a viable basis set choice in NMR shielding tensor calculation

Philip E. Hoggan

This paper advocates use of the atomic orbitals which have direct physical interpretation, i.e. Coulomb Sturmians and hydrogen-like orbitals. They are exponential type orbitals (ET…

Quantum Monte Carlo facing the Hartree-Fock symmetry dilemma: The case of hydrogen rings

Quantum Monte Carlo calculations of electronic excitation energies: the case of the singlet n→π∗ (CO) transition in acrolein

How specific exponential type orbitals recently became a viable basis set choice in NMR shielding tensor calculation

Quantum Monte Carlo calculations of electronic excitation energies: the case of the singlet $n \to π^{*}$ (CO) transition in acrolein