An efficient treatment of kinematic factors in pseudo-relativistic calculations of electronic structure Merethe SjøvollHilde FagerliUlf Wahlgren Regular article Pages: 1 - 7
Optimization of virtual orbitals in the framework of a multiconfiguration spin-coupled wave function Nick J. ClarkeMario RaimondiDavid L. Cooper Regular article Pages: 8 - 17
First principles calculation of the thermodynamic properties of silicon clusters David W. DeanJames R. Chelikowsky Regular article Pages: 18 - 28
Variation of surface partition in GEPOL: effects on solvation free energy and free-energy profiles Christian S. PomelliJacopo Tomasi Regular article Pages: 34 - 43
Second-order quantum similarity measures from intracule and extracule densities Xavier FraderaMiquel DuranJordi Mestres Regular article Pages: 44 - 52
Perturbation calculation of the interaction energy using orthogonalized orbitals Viliam LaurincVladimír LukeśStanislav Biskupič Regular article Pages: 53 - 59
Hydrogen bonding and dissociation effects on the gas phase proton transfer reactions of ozone R. ContrerasV. S. SafontO. Tapia Letter Pages: 60 - 63
Spin-coupled calculations based on projected spin eigenfunctions Britt Friis-JensenDavid L. CooperSten Rettrup Letter Pages: 64 - 67
On the validity of the counterpoise correction for the basis set superposition error including the fragment relaxation terms V. M. RayónJ. A. Sordo Letter Pages: 68 - 70