Solution of the Hartree–Fock problem by expansion onto nested bases | Zendy

Marron M. T. | Zendy; Handy N. C. | Zendy; Parr R. G. | Zendy; Silverstone H. J. | Zendy

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Solution of the Hartree–Fock problem by expansion onto nested bases

Author(s) -

Marron M. T.,

Handy N. C.,

Parr R. G.,

Silverstone H. J.

Publication year - 1970

Publication title -

international journal of quantum chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.484

H-Index - 105

eISSN - 1097-461X

pISSN - 0020-7608

DOI - 10.1002/qua.560040303

Subject(s) - sto ng basis sets , hartree–fock method , basis (linear algebra) , orthonormal basis , orthonormality , basis set , atomic orbital , beryllium , slater type orbital , set (abstract data type) , basis function , physics , quantum mechanics , chemistry , mathematics , linear combination of atomic orbitals , geometry , density functional theory , computer science , electron , nuclear physics , programming language

A method for solving the Hartree–Fock problem in a finite basis set is derived, which permits each orbital to be expanded in a different basis. If the basis set for each orbital ϕ i contains the basis functions for the preceding orbitals, ϕ i −1 , ϕ i −2 ,… ϕ 1 , then the ϕ i form an orthonormal set. One advantage over the standard Hartree–Fock method is that a different long range behavior for each orbital, as for example is required in the Hartree–Fock‐Slater method, can be forced. A calculation on the ground state of beryllium is performed using the nested procedure. Very little energy is lost because of nesting, and the node in the 1 s orbital disappears.

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