ISSN:
1432-2234
Keywords:
Key words: Roothaan equation – Roothaan–Hall – Hartree–Fock – Roothaan self-consistent field
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract. This paper reviews the title article by Clemens Roothaan and the huge impact that his paper has had in modern chemistry. In his paper Roothaan converts the molecular Schödinger equation into a matrix equation by systematically introducing the linear combination of atomic orbitals–molecular orbital approximation and by invoking the variational principle.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/s002149900010
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