期刊
JOURNAL OF CHEMICAL PHYSICS
卷 136, 期 7, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3687003
关键词
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. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3687003]
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