Ab initio computational chemistry (Pople, Gaussian)
Química computacional ab initio (métodos y programa Gaussian)
- Date
- 1970 · confidence high
- Place
- Carnegie Mellon University, Pittsburgh, United States
- Credited to
- John Pople (Boys' Gaussian basis sets, 1950)
- People
- 👤 John Pople1925–2004
- Field
- Matter & energy
What was discovered
Pople develops systematic methods and basis sets for solving the molecular Schrödinger equation on computers and publishes Gaussian 70, putting quantum chemistry into the hands of experimentalists.
Nobel Prize in Chemistry 1998 (with Kohn).
What it led to
- Prediction of structures and spectra
- Computer-aided drug design
- Computational materials chemistry
Built on
- Schrödinger equation (wave mechanics)1926
- Quantum theory of the chemical bond: valence bond, hybridization and resonance (Pauling)1927-1931
- Molecular orbital theory1928-1932
- Hartree-Fock-Roothaan
- Boys's Gaussian orbitals
Made possible
- quantum chemistry programs
- industrial molecular modelling