ISSN:
1432-2234
Keywords:
Projected-unrestricted ab initio HF treatment of open-shell systems
;
Open-shell systems, ab initio PUHF treatment of ∼
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract Ab initio projected-unrestricted Hartree-Fock calculations have been carried out on a number of excited and ionic states of the water molecule. Results have been compared with large-scale CI calculations, with IVO calculations, and with those of Mrozek and Golebiewski obtained by the 2 × 2 rotation method applied to orbitals. It is concluded that the PUHF method may provide the most useful alternative to large-scale CI for calculating properties of open-shell systems. But it will not be generally useful for calculating spectral transition energies.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00548833
