George Garfield Hall (born 5 March 1925), is an applied mathematician and scientist of distinction, known for original work and contributions to the field of Quantum chemistry.
The pioneering work in this field was done by Stueckelberg, Landau, and Zener in the 1930s, in their work on what is now known as the Landau–Zener transition.
The model can be combined with quantum chemical calculations to formally derive a continuum model of solvent effects suitable for computer simulations of small and large molecular systems.
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DIIS was developed by Peter Pulay in the field of computational quantum chemistry with the intent to accelerate and stabilize the convergence of the Hartree–Fock self-consistent field method.
Enrico Clementi (born November 19, 1931 in Cembra, Italy) is an Italian chemist, a pioneer in computational techniques for quantum chemistry and molecular dynamics.
Peter Fulde (born April 6th, 1936 in Breslau, now Wroclaw) is a physicist working in condensed matter theory and quantum chemistry.
The GA library is incorporated into many quantum chemistry packages, including NWChem, MOLPRO, UTChem, MOLCAS, and TURBOMOLE.
The heats of hydrogenation (ΔhydH) were obtained by computational MP2 quantum chemistry method.
Three features distinguish it from other quantum chemistry programs such as Gaussian and GAMESS: it is open source, has an object-oriented design, and is created from the beginning as a parallel processing program.