Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 135, Issue 15, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3647912
Keywords
argon; binding energy; bond angles; bond lengths; density functional theory; molecular configurations; organic compounds; organometallic compounds; potential energy surfaces; van der Waals forces; Wannier functions
Funding
- Engineering and Physical Sciences Research Council (EPSRC) [EP/G055882/1]
- EPSRC [EP/G055882/1, EP/G05567X/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/G05567X/1, EP/G055882/1] Funding Source: researchfish
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We investigate a recently developed approach [P. L. Silvestrelli, Phys. Rev. Lett. 100, 053002 (2008); J. Phys. Chem. A 113, 5224 (2009)] that uses maximally localized Wannier functions to evaluate the van der Waals contribution to the total energy of a system calculated with density-functional theory. We test it on a set of atomic and molecular dimers of increasing complexity (argon, methane, ethene, benzene, phthalocyanine, and copper phthalocyanine) and demonstrate that the method, as originally proposed, has a number of shortcomings that hamper its predictive power. In order to overcome these problems, we have developed and implemented a number of improvements to the method and show that these modifications give rise to calculated binding energies and equilibrium geometries that are in closer agreement to results of quantum-chemical coupled-cluster calculations. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3647912]
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