Broken-symmetry Hartree-Fock solutions in the RHF wavefunction of dicyclobutadienenickel
β Scribed by Maria Jaworska; Piotr Lodowski; Janusz Nowakowski
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 473 KB
- Volume
- 232
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
Symmetry properties of different solutions for singlet and triplet states of some simple molecules are investigated in the framework of the half-projected Hartree-Fock (HPHF) method. HPHF initial-guess functions were obtained by using mixtures with, or substitutions by, virtual orbitals of restricte
This paper is the third of a series to illustrate the characteristics of EMBED, a computer program for the ab-initio Hartree-Fock study of defects in crystals. We describe here the algorithms which allow the symmetry of the imperfect crystal to be identified, and exploited thoroughly. Much of the di