Abstract
Electron density maps are reported for the CN−ion and the LiCN and LiNC molecules, calculated from molecular wave-functions near the Hartree-Fock limit. The electron density distribution derived from CNDO/ 2 wavefunctions does not resemble the ab initio results. The ultimate ability of a minimal basis set to represent the electron density near the Hartree-Fock limit, has been tested. The requirement of N-representability of the trial electron density has been satisfied. It is found that the molecular valence density cannot be reproduced to a satisfactory extent by a minimal set of Slater orbitals, even when the exponents of the basis orbitals are optimized.
Original language | English |
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Pages (from-to) | 79-84 |
Journal | Chemical physics |
Volume | 26 |
Issue number | 1 |
DOIs | |
Publication status | Published - 1977 |