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Volumn 79, Issue 20, 2009, Pages

Geometric and electronic structures of hydrogenated transition metal (Sc, Ti, Zr) clusters

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EID: 67449100746     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.79.205415     Document Type: Article
Times cited : (31)

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    • Frequency evaluations using VASP are prone to both DFT-related and numerical errors. These errors can be mitigated to a large extent by using extremely small time steps and high precision at the cost of very large computational effort. At high precision and a small time step, all the hydrogen-saturated titanium and zirconium clusters exhibit no imaginary frequencies. However, the corresponding scandium clusters exhibit extremely small imaginary frequencies. We believe an even smaller time step would yield all positive frequencies for the scandium systems but the computational effort would be prohibitively expensive.
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