SS(p)G: a strongly orthogonal geminal method with relaxed strong orthogonality.

Strong orthogonality is an important constraint placed on geminal wavefunctions in order to make variational minimization tractable. However, strong orthogonality prevents certain, possibly important, excited configurations from contributing to the ground state description of chemical systems. The presented method lifts strong orthogonality constraint from geminal wavefunction by computing a perturbative-like correction to each geminal independently from the corrections to all other geminals.

Scanning the potential energy surface of furanosyl oxocarbenium ions: models for reactive intermediates in glycosylation reactions.

A new scanning method with complementary graph to describe the ring potential energy surface of furanoses is introduced. Density functional theory at the B3LYP level of theory with the 6-311G(d,p) basis set is used to calculate the energy of the partially minimized structures. The method is used to determine the correlation between the preferred conformation of oxocarbenium ions that are model intermediates for a glycosylation reaction and recent experimental results.