ISSN:
1432-2234
Keywords:
Convergence of the RRM/CI calculation
;
Complete basis sets
;
Orbital exponents
;
Two-electron functions
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract The convergence of the Rayleigh-Ritz Method (RRM) or of CI calculations, respectively, for the non-relativistic electronic Hamiltonian of molecules is investigated using the conventional basis sets of Quantum Chemistry, such as systems of Slater, Gauss and two-electron functions. Conditions for the choice of orbital exponents with respect to Slater and Gauss orbitals are especially given, such that the convergence is guaranteed. Inter alia, in Theorem 10 a proof of the convergence of the RRM for a Hylleraas basis in s,t,u-coordinates is presented, a question which is still being debated today.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00548027
