ISSN:
1432-2234
Schlagwort(e):
Configuration interaction (CI) expansions
Quelle:
Springer Online Journal Archives 1860-2000
Thema:
Chemie und Pharmazie
Notizen:
Abstract A method of forming the CI Hamiltonian matrix directly from a list of Bonded Functions and the MO-SCF wavefunction is proposed. For small expansions (circa 500 members) this method is definitely more efficient than the normal symbolic techniques and can be more efficient than iterative energy construction techniques.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1007/BF00551540