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Construction of orthogonal subspaces
Author(s) -
Banerjee Ajit
Publication year - 1991
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.560390510
Subject(s) - orthogonalization , linear subspace , atomic orbital , valence (chemistry) , core electron , sto ng basis sets , electron , physics , core (optical fiber) , molecular orbital theory , molecular orbital , core charge , atomic physics , chemistry , mathematics , quantum mechanics , pure mathematics , molecule , geometry , optics
An orthogonalization procedure is presented that allows construction of at least ( n − m ) vectors orthogonal to { X j }, j equals; 1, m , by linear combinations solely among {η i }, i equals; 1, n , n > m , and 〈 X j /η i 〉≠0. An important application of the procedure is in effective core potential methods for which valence orbitals can be constructed that are orthogonal to the core orbitals and yet involve no component of the core. Thus, a separate calculation for only the valence electrons can be performed without any explicit reference to the core electrons (orbitals).