Martyn F. Guest

Effect of basis-set completeness on the relative importance of triply and quadruply excited configurations in correlation energy calculations

Evaluating the Effects of SARS-CoV-2 Spike Mutation D614G on Transmissibility and Pathogenicity

The GAMESS-UK electronic structure package: algorithms, developments and applications

Abstract A description of the ab initio quantum chemistry package GAMESS-UK is presented. The package offers a wide range of quantum mechanical wavefunctions, capable of treatin...

On methods for converging open-shell Hartree-Fock wave-functions

The ‘level-shifting’ technique of Saunders and Hillier is extended so as to allow guaranteed convergence of the restricted Hartree-Fock energy for many commonly found open-shell...

Toward high-performance computational chemistry: II. A scalable self-consistent field program

We discuss issues in developing scalable parallel algorithms and focus on the distribution, as opposed to the replication, of key data structures. Replication of large data stru...