Approaching the bulk limit with finite cluster calculations using local increments: The case of LiH

作者：Stoll Hermann^*; Doll Klaus

来源：Journal of Chemical Physics, 2012, 136(7): 074106.

DOI：10.1063/1.3687003

• ab initio calculations
• binding energy
• HF calculations
• lithium compounds
• molecular clusters
• wave functions

Finite-cluster calculations employing high-level wavefunction-based ab initio methods and extended atomic-orbital basis sets are used to determine local energy increments for bulk LiH. It is shown that these increments can be converged with respect to cluster size and point-charge embedding so as to yield bulk cohesive energies with an accuracy of better than 1 mE(h), both at the Hartree-Fock and at correlated levels. Instrumental for the efficiency of the scheme is the introduction of non-orthogonal orbitals, at an intermediate stage.

• 出版日期2012-2-21