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little modifications for pyscf package, focusing on polarizability calculations and static raman activity.

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Bessgendre/polarizability-and-static-raman-activity

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polarizability-and-static-raman-activity

polarizability.py is for static polarizability: to calculate the polarizability of a given configuration.

staticraman.py is for static raman activities. The result is slightly larger than the Gaussian result.

test.ipynb is a test for the two modules above.

together.ipynb is for debugging and it does not depend on the modules above. You can run the cells one by one to get both the polarizability and the raman activity.

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little modifications for pyscf package, focusing on polarizability calculations and static raman activity.

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