Potential energy curves for diatomic molecules calculated with numerical basis functions
Research output: Contribution to journal › Article › Scientific › peer-review
|Number of pages||8|
|Publication status||Published - 15 Nov 1986|
|Publication type||A1 Journal article-refereed|
A computational scheme for molecules is presented for the evaluation of total enregy properties such as potential energy curves and vibrational frequencies. The calculations are performed within the local density approximation utilizing the LCAO MO scheme with numerical basis functions, and multipole expansion of the molecular charge density is used to obtain the molecular potential. The total energy expression is written in terms of matrix elements already used for solving one-electron equations, and hence any evaluation of explicit integrals over charge density is avoided. The accuracy of the method and the effect of basis set incompleteness are studied for the CO and N2 molecules and compared with fully numerical (basis-free) results.