| 3:08:48 PM PDT - Fri, Oct 17th 2014 |
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Dear all,
I'm new here, and would like to learn some basics of NWChem.
I'm using codes like Octopus and GPAW now. But for systems including very different species of atoms a uniform real space grid is far from efficient. Sometimes rather fine mesh is needed around certain atoms, however it is too dense for the other part of the system.
NWChem is also using real space grid in TDDFT, so the same issue exists as well. Apart from real space grid, atomic basis is an alternative. It seems an option to relieve the problem, if it's possible to assign different bases to different atoms.
Is such an approach feasible? I greatly appreciate any feedback!
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