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Implement orbital rotations #3

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jagot opened this issue Apr 2, 2019 · 0 comments
Open

Implement orbital rotations #3

jagot opened this issue Apr 2, 2019 · 0 comments

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@jagot
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jagot commented Apr 2, 2019

To speed up convergence, for systems where infinitesimal rotations do not change the eigenvalues (such as atoms), explicit rotations of orbitals of the same symmetry are helpful, since they define a unique solution.

Discussed in section 4 of

  • Fischer, C. F. (1986). Self-Consistent-Field (SCF) and
    Multiconfiguration (MC) Hartree-Fock (HF) Methods in Atomic
    Calculations: Numerical Integration Approaches. Computer Physics
    Reports, 3(5),
    274–325. http://dx.doi.org/10.1016/0167-7977(86)90001-8
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