| 5:05:57 PM PDT - Thu, Jul 3rd 2014 |
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I am trying to calculate optimized structure of a series of clusters of metal-organic framework (MOF). Then use this structure as the starting conformation to run the following molecular dynamics simulation. The number of atom varies from 500 to 700. MOF is a type of microporous material and is well-organized. To make the result reasonable in appropriate calculation time, what is the better way to rationalize the calculation? Is Hartree-Fock with STO-3G or 3-21G enough? Or I should use DFT methods?
Thanks.
Chun-Hung
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