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With the development of efficient computer technology in the 1940s, the solutions of elaborate wave equations for complex atomic systems began to be a realizable objective.
The first ab initio Hartree – Fock calculations on diatomic molecules were carried out in 1956 at MIT, using a basis set of Slater orbitals.
For diatomic molecules, a systematic study using a minimum basis set and the first calculation with a larger basis set were published by Ransil and Nesbet respectively in 1960.
The first configuration interaction calculations were carried out in Cambridge on the EDSAC computer in the 1950s using Gaussian orbitals by Boys and coworkers.
By 1971, when a bibliography of ab initio calculations was published, the largest molecules included were naphthalene and azulene.
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