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Automatic generation of configuration interaction Hamiltonian matrix elements
Author(s) -
Cisneros Gerardo,
McIntosh H. V.,
Bunge Carlos F.
Publication year - 1984
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.560260860
Subject(s) - hamiltonian (control theory) , hamiltonian matrix , configuration interaction , matrix (chemical analysis) , physics , computational chemistry , statistical physics , chemistry , quantum mechanics , mathematics , eigenvalues and eigenvectors , mathematical optimization , molecule , symmetric matrix , chromatography
Abstract The authors describe the generation by a CONVERT based microcomputer program of Hamiltonian matrix elements between spin‐adapted basis functions suitable for configuration interaction calculations. The input consists of Dirac brackets formed from the proper linear combinations of Slater determinants expressed in second‐quantized notation; the output is the symbolic value, in Mulliken's notation, of the matrix elements in terms of one‐ and two‐electron integrals.