Peeters, Daniel
[UCL]
Leroy, G.
[UCL]
Rosoux-Clarisse, F.
[UCL]
A localized orbitals description of molecules presents some transferable features of these orbitals. A simple parametric procedure, simulating ldquoab initiordquo calculations is proposed. This procedure transfers Fock matrix elements. Satisfactory results are obtained for big molecules and an extension to polymers is straightforward, by extrapolating molecular results or by introducing the translational symmetry. A discussion of some results obtained for saturated hydrocarbons and for polycyclic aromatic molecules is presented.
Bibliographic reference |
Peeters, Daniel ; Leroy, G. ; Rosoux-Clarisse, F.. Localized orbitals techniques for ground state calculations on polymers. In: Lecture Notes in Physics, Vol. 113, p. 121-136 (1980) |
Permanent URL |
http://hdl.handle.net/2078.1/93520 |