ISSN:
1432-2234
Keywords:
Configuration interaction (CI) expansions
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00551540
Permalink