Open AccessStudy of LCAO-MO calculation by using completely numerical basis functions
Author(s) -
Katsumi Nakagawa
Publication year - 2020
Publication title -
iop conference series. materials science and engineering
Language(s) - English
Resource type - Journals
eISSN - 1757-899X
pISSN - 1757-8981
DOI - 10.1088/1757-899x/835/1/012013
Subject(s) - linear combination of atomic orbitals , basis (linear algebra) , basis function , lattice (music) , matrix (chemical analysis) , point (geometry) , mathematical analysis , mathematics , physics , molecule , materials science , quantum mechanics , geometry , basis set , acoustics , composite material
Choice of basis functions is decisive in LCAO-MO method to calculate accurately MOs of a molecule under complicated electric/magnetic potential. For such situation, calculating basis functions analytically is generally difficult. To obtain them, the new numerical calculating method based on matrix operation and the new sample point system based on FCC lattice were proposed. Further LCAO-MO calculation using basis functions calculated by this method was applied for small molecules under inner electric potential and showed reasonable results. Finally, two challenges to apply this method for arbitrary magnetic potential are clarified.