van der Waals corrections to density functional theory calculations: Methane,ethane, ethylene,benzene, formaldehyde,ammonia, water,PBE, and CPMD |
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| Authors: | Robert W Williams Daksh Malhotra |
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| Institution: | Department of Biomedical Informatics, Uniformed Services University, 4301 Jones Bridge Road, Bethesda, MD 20815, United States |
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| Abstract: | Parameters are developed for a practical application of the empirical van der Waals (vdW) correction infrastructure available in the CPMD density functional theory (DFT) code. The binding energy, geometry, and potential energy surface (PES) are examined for methane, ethane, ethylene, formaldehyde, ammonia, three benzene dimer geometries, and three benzene–water geometries. The vdW corrected results compare favorably with MP2 and CCSD(T) calculations near the complete basis set limits, and with experimental results where they are available. |
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| Keywords: | Ab initio van der Waals Dispersion Empirical corrections BLYP PBE CPMD Quantum mechanical DFT Density functional theory Methane Ethane Ethylene Formaldehyde Ammonia Benzene Water |
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