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Research code that uses pyscf to perform period calculations on surfaces and solids

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pysurf

A collection of research code that uses pyscf to perform calculations on solids and defects.

The driver is surf.py - you can find a list of all the input options there

ccg contains extensions of the molecular coupled cluster solver to handle larger systems; particularly, it uses dfccsd

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Research code that uses pyscf to perform period calculations on surfaces and solids

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