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What is Connolly surface method all about? I have found that It is mostly used to determine the surface volume of molecules. How can this method be used to determine the size and volume of a...
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PBE functional which belongs to the generalized gradient approximation functional for exchange correlation energy is quite popular these days as it provides reliable results. B3LYP approach which...
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I have a (Si)n core and I want to passivate it with polymeric ligand. How can I determine the size (effective diamater) of the particle if I have the optimized structure? How to determine the...
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The Energy levels in 0D materials become discretized due to Quantum confinement effect and DOS can be represented by delta function. How can we correlate the optical constants like refractive...
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I have performed a optics calculation for a nanocluster and obtained the absorption, refractive index and dielectric function graphs w.r.t. frequency. I wish to calculate the optical loss and...
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Calculations in CASTEP are based on plane waves basis. A supercell approach is suggested in case of isolated molecules( non-periodic systems). We define a crystal system( a molecule SiH4) say...
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I have performed a geometry optimization task in CASTEP. The job terminated in between. I wish to start the calculation from the termination step. How can we monitor the steps while the job is...
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I deal with nanoclusters. I am new user of Materials Studio. CASTEP doesn't work if we do not make a crystal. I tried to make a spherical nanocluster of 1 nm size. I had given the coordinates of...
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