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Explicit formulas for the Hamiltonian matrix elements
Author(s) -
Lim TiongKoon
Publication year - 1989
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.560350408
Subject(s) - atomic orbital , hamiltonian (control theory) , hamiltonian matrix , matrix representation , matrix (chemical analysis) , mathematics , representation (politics) , mathematical physics , physics , quantum mechanics , computational chemistry , pure mathematics , group (periodic table) , chemistry , symmetric matrix , electron , eigenvalues and eigenvectors , chromatography , politics , mathematical optimization , political science , law
The explicit formulas for the evaluation of the Hamiltonian matrix elements are presented. The calculation of the integral coefficients is independent of both the nature of the orbitals and th spin coupling schemes. It is fully automatic and only dependent on the number of doubly and singly occupied orbitals. Further‐more, the symmetric group representation matrices are not needed, and the N ! problem can be avoided.