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The Fix–Heiberger procedure for solving the generalized Ill‐conditioned symmetric eigenvalue problem
Author(s) -
Jungen Martin,
Kaufmann Karl
Publication year - 1992
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.560410302
Subject(s) - eigenvalues and eigenvectors , formalism (music) , atomic orbital , rydberg formula , quantum , quantum chemistry , quantum mechanics , mathematics , physics , algebra over a field , pure mathematics , molecule , electron , art , musical , ion , visual arts , ionization , supramolecular chemistry
We review a formalism introduced by Fix and Heiberger in 1972 for solving the generalized (or nonorthogonal) eigenvalue problem for ill‐conditioned symmetric matrices and we discuss its application in quantum chemistry. A few examples dealing with the calculation of high Rydberg orbitals are presented.