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The whole LASSCF Hessian needs to be generalized in order to work correctly with local state-averaging. This involves changing the dimensionality of some arrays (and therefore some loops), implementing correct handling of local weights, and implementing the correct preconditioner for i <-> j rotations within a given local state-average manifold.
The text was updated successfully, but these errors were encountered:
The whole LASSCF Hessian needs to be generalized in order to work correctly with local state-averaging. This involves changing the dimensionality of some arrays (and therefore some loops), implementing correct handling of local weights, and implementing the correct preconditioner for i <-> j rotations within a given local state-average manifold.
The text was updated successfully, but these errors were encountered: