pyscf.prop.efg package¶
Submodules¶
pyscf.prop.efg.dhf module¶
Electric field gradients, nuclear quadrupolar coupling and Mossbauer spectroscopy for relativistic 4-component DHF and DKS methods. (In testing)
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pyscf.prop.efg.dhf.EFG(method, efg_nuc=None)¶
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pyscf.prop.efg.dhf.kernel(method, efg_nuc=None)¶
pyscf.prop.efg.rhf module¶
Electric field gradients, nuclear quadrupolar coupling and Mossbauer spectroscopy for non-relativistic (or sf-x2c) mean-field and post-HF methods. (In testing)
Ref:
[1] J. Autschbach, S. Zheng, and R. Schurko. Concepts in Magnetic Resonance Part A, 36A, 126 (2010)
[2] H. Petrilli, P. Blochl, P. Blaha, and K. Schwarz. Phys. Rev. B, 57, 14690 (1998)
[3] S. Adiga, D. Aebi, and D. Bryce. Can. J. Chem, 85, 496 (2007)
[4] http://www.cmp.liv.ac.uk/frink/thesis/thesis/node18.html
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pyscf.prop.efg.rhf.EFG(method, efg_nuc=None)¶
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pyscf.prop.efg.rhf.kernel(method, efg_nuc=None)¶