Towards Numerical Solutions of the Schrödinger Equation for Diatomic Molecules
- 4 February 1985
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 54 (5) , 426-429
- https://doi.org/10.1103/physrevlett.54.426
Abstract
Many-body perturbation and coupled-cluster methods using numerical Hartree-Fock and correlating orbitals are applied to diatomic molecules for the first time. For LiH, the correlation energy is within 0.001 a.u. of the nonrelativistic correlation energy limit, which provides an energy of -8.069 a.u. compared to the exact result of -8.070. These results suggest that highly accurate results for diatomic molecules may be obtained by the proposed approach.Keywords
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