Naslov
More on the open-shell problem

Autori
Hendeković, Josip ; Kirin, Davor ; Pavlović, Milica

Izvornik
Chemical physics letters (0009-2614) 70 (1980), 2; 379-381

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
open shell configuration ; self-consistent field equations ; ozone

Sažetak
The iterative algorithm for solving the open-shell SCF secular equations proposed earlier, is tested numerically on several states of ozone. A strong dependence of the convergence rate on the values of the free parameters λ pq is revealed. The algorithm is found to be compatible with Davidson's choice of these parameters. It is shown also how this algorithm may be used when the calculation is performed in a non-orthogonal basis set.

Izvorni jezik
Engleski

Znanstvena područja
Fizika, Kemija

POVEZANOST RADA