Premium
The cusp condition: Constraint on the electron density matrix
Author(s) -
Clinton W. L.,
Massa L. J.
Publication year - 1972
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.560060313
Subject(s) - cusp (singularity) , formalism (music) , density matrix , constraint (computer aided design) , physics , matrix (chemical analysis) , electron , mathematics , quantum mechanics , chemistry , geometry , quantum , art , musical , chromatography , visual arts
Attention is called to the attractive cusp conditions as useful constraints in fixing the elements of the electron density matrix. An equation for determination of pure state densities satisfying arbitrary constraints is reviewed, and a detailed formalism for using cusp conditions with this equation is displayed. A calculation is done using the nitrogen molecule as an example.