Ab initio electronic structure theory Pople pioneered the development of more sophisticated computational methods, called ab initio quantum chemistry methods, that use basis sets of either Slater type orbitals or Gaussian orbitals to model the wave function. While in the early days these calculations were extremely expensive to perform, the advent of high speed microprocessors has made them much more feasible today. He was instrumental in the development of one of the most widely used computational chemistry packages, the Gaussian suite of programs, including coauthorship of the first version, Gaussian 70.Gaussian's page on John Pople One of his most important original contributions is the concept of a model chemistry whereby a method is rigorously evaluated across a range of molecules. His research group developed the quantum chemistry composite methods such as Gaussian-1 (G1) and Gaussian-2 (G2). In 1991, Pople stopped working on Gaussian and several years later he developed (with others) the Q-Chem computational chemistry program. Prof. Pople's departure from Gaussian, along with the subsequent banning of many prominent scientists, including himself, from using the software gave rise to considerable controversy among the quantum chemistry community.
Ab initio electronic structure theory Pople pioneered the development of more sophisticated computational methods, called ab initio quantum chemistry methods, that use basis sets of either Slater type orbitals or Gaussian orbitals to model the wave function. While in the early days these calculations were extremely expensive to perform, the advent of high speed microprocessors has made them much more feasible today. He was instrumental in the development of one of the most widely used computational chemistry packages, the Gaussian suite of programs, including coauthorship of the first version, Gaussian 70.Gaussian's page on John Pople One of his most important original contributions is the concept of a model chemistry whereby a method is rigorously evaluated across a range of molecules. His research group developed the quantum chemistry composite methods such as Gaussian-1 (G1) and Gaussian-2 (G2). In 1991, Pople stopped working on Gaussian and several years later he developed (with others) the Q-Chem computational chemistry program. Prof. Pople's departure from Gaussian, along with the subsequent banning of many prominent scientists, including himself, from using the software gave rise to considerable controversy among the quantum chemistry community.