Gaussian is a general purpose computational chemistry software package initially released in 1970 by John Pople and his research group at Carnegie Mellon University as Gaussian 70. It has been continuously updated since then. The name originates from Pople's use of Gaussian orbitals to speed up molecular electronic structure calculations as opposed to using Slater-type orbitals, a choice made to improve performance on the limited computing capacities of then-current computer hardware for Hartree–Fock calculations. The current version of the program is Gaussian 16. Originally available through the Quantum Chemistry Program Exchange, it was later licensed out of Carnegie Mellon University, and since 1987 has been developed and licensed by Gaussian, Inc.
PQS is a general purpose quantum chemistry program. Its roots go back to the first ab initio gradient program developed in Professor Peter Pulay's group but now it is developed and distributed commercially by Parallel Quantum Solutions. There is a reduction in cost for academic users and a site license. Its strong points are geometry optimization, NMR chemical shift calculations, and large MP2 calculations, and high parallel efficiency on computing clusters. It includes many other capabilities including Density functional theory, the semiempirical methods, MINDO/3, MNDO, AM1 and PM3, Molecular mechanics using the SYBYL 5.0 Force Field, the quantum mechanics/molecular mechanics mixed method using the ONIOM method, natural bond orbital (NBO) analysis and COSMO solvation models. Recently, a highly efficient parallel CCSD(T) code for closed shell systems has been developed. This code includes many other post Hartree–Fock methods: MP2, MP3, MP4, CISD, CEPA, QCISD and so on.
Paul von Ragué Schleyer was an American physical organic chemist whose research is cited with great frequency. A 1997 survey indicated that Dr. Schleyer was, at the time, the world's third most cited chemist, with over 1100 technical papers produced. He was Eugene Higgins Professor of Chemistry at Princeton University, professor and co-director of the Institute for Organic Chemistry at the University of Erlangen–Nuremberg in Germany, and later Graham Perdue Professor of Chemistry at the University of Georgia in Athens, Georgia. He published twelve books in the fields of lithium chemistry, ab initio molecular orbital theory and carbonium ions. He was past president of the World Association of Theoretically Oriented Chemists, a fellow of the International Academy of Quantum Molecular Science and editor-in-chief of the Encyclopedia of Computational Chemistry.
Henry Frederick "Fritz" Schaefer III is an American computational, physical, and theoretical chemist. He is one of the most highly cited chemists in the world, with a Thomson Reuters h-index of 121 as of 2020.
Kendall Newcomb Houk is a Distinguished Research Professor in Organic Chemistry at the University of California, Los Angeles. His research group studies organic, organometallic, and biological reactions using the tools of computational chemistry. This work involves quantum mechanical calculations, often with density functional theory, and molecular dynamics, either quantum dynamics for small systems or force fields such as AMBER, for solution and protein simulations.
Norman "Lou" Allinger was an American organic and computational chemist and Distinguished Research Professor Emeritus of Chemistry at the University of Georgia (UGA) in Athens.
William L. Jorgensen is a Sterling Professor of Chemistry at Yale University. He is considered a pioneer in the field of computational chemistry. Some of his contributions include the TIP3P, TIP4P, and TIP5P water models, the OPLS force field, and his work on free-energy perturbation theory for modeling reactions in solution, protein-ligand binding, and drug design; he has over 450 publications in the field. Jorgensen was the Editor of the ACS Journal of Chemical Theory and Computation from its founding in 2005 until 2022.
Daniel Amihud Lidar is the holder of the Viterbi Professorship of Engineering at the University of Southern California, where he is a professor of electrical engineering, chemistry, physics & astronomy. He is the director and co-founder of the USC Center for Quantum Information Science & Technology (CQIST), the director of the USC-IBM Quantum Innovation Center, as well as scientific director of the USC-Lockheed Martin Quantum Computing Center, notable for his research on control of quantum systems and quantum information processing.
Angela K. Wilson is an American scientist and former (2022) President of the American Chemical Society. She currently serves as the John A. Hannah Distinguished Professor of Chemistry, associate dean for strategic initiatives in the College of Natural Sciences, and director of the MSU Center for Quantum Computing, Science, and Engineering (MSU-Q) at Michigan State University.
Donald Gene Truhlar is an American scientist working in theoretical and computational chemistry and chemical physics with special emphases on quantum mechanics and chemical dynamics.
Daniel Wayne Armstrong is an American chemist who specializes in separation science, chiral molecular recognition, bioanalytic analysis, mass spectrometry and colloid chemistry. He is the Robert A. Welch Distinguished Professor at the University of Texas at Arlington. He has authored ~ 750 publications including 35 book chapters, a book, and holds over 35 patents on separation technologies. He was an associate editor for the prestigious American Chemical Society journal Analytical Chemistry. He is a fellow of the American Chemical Society, Royal Chemical Society (UK), and the National Academy of Inventors. Armstrong has given over 560 invited seminars worldwide at international conferences, universities and corporations. His research and patents formed the basis for two companies: Advanced Separation Technologies, Inc; which was acquires by Sigma-Aldrich Corporation in 2006 and AZYP, LLC in Arlington, TX. His published work has been cited over 50,000 times and his h-index is 115. He is believed to have mentored more graduate level analytical chemists than any living scientist.
Kenneth M. Merz Jr. is an American biochemist and molecular biologist currently the Joseph Zichis Chair and a distinguished university professor at Michigan State University and editor-in-chief of American Chemical Society's Journal of Chemical Information and Modeling. A highly cited expert in his field, his research interests are in computational chemistry and biology and computer-aided drug design (CADD). His group has been involved in developing the widely using AMBER suite of programs for simulating chemical and biological systems and the QUICK program for quantum chemical calculations.
Gregory A. Voth is a theoretical chemist and Haig P. Papazian Distinguished Service Professor of Chemistry at the University of Chicago. He is also a professor of the James Franck Institute and the Institute for Biophysical Dynamics.
Alán Aspuru-Guzik is a professor of chemistry, computer science, chemical engineering and materials science at the University of Toronto. His research group, the matter lab, studies quantum chemistry, AI for chemical and materials discovery, quantum computing and self-driving chemical. He is the chief scientific officer and a co-founder of quantum computing startup Zapata Computing and the co-founder of Kebotix a company focused on automated chemical and material discovery. Despite early funding and ambitious claims, Zapata's quantum technologies reportedly did not achieve the breakthroughs in predictive accuracy and materials discovery that had been highly publicized. This shortfall led to the company's liquidation and closure of all public accounts, resulting in the termination of its workforce on October 7, 2024.
Kim K. Baldridge is an American theoretical and computational chemist who works to develop quantum mechanical methodologies and apply quantum chemical methods to problems in life sciences, materials science, and general studies. She is professor and vice dean in the School of Pharmaceutical Science and Technology of Tianjin University in China, where she also directs the High Performance Computing Center.
Fengqi You is a professor and holds the Roxanne E. and Michael J. Zak Chair at Cornell University in the United States. His research focuses on systems engineering and data science. According to Google Scholar, his h-index is 82.
Charles David Sherrill is a professor of chemistry and computational science and engineering at Georgia Tech working in the areas of theoretical chemistry, computational quantum chemistry, and scientific computing. His research focuses on the development and application of theoretical methods for non-covalent interactions between molecules. He is the lead principal investigator of the Psi open-source quantum chemistry program.
Frank A. Weinhold is an American chemist, academic and author. He is an Emeritus Professor of Chemistry at the University of Wisconsin–Madison.
Jeffry D. Madura (1957-2017) was an American chemist known for his work in physical chemistry and computational chemistry.
Alexander D. MacKerell, Jr. is an American biophysicist who is the Grollman-Glick Professor of Pharmaceutical Sciences at the University of Maryland, Baltimore (UMB) and the Director of the Computer-Aided Drug Design (CADD) Center at UMB. He is also the Co-Founder and Chief Scientific Officer of the drug design tech company SilcsBio. In 2022, MacKerell was awarded the prestigious American Chemical Society Award for Computers in Chemical and Pharmaceutical Research.
