10.21.13. pbc.prop — PBC property

10.21.13.1. Electric field gradients

Electric field gradients, nuclear quadrupolar coupling and Mossbauer spectroscopy for non-relativistic (or sf-x2c) mean-field and post-HF methods. See also pyscf/prop/efg/rhf.py

Ref:

[1] H. Petrilli, P. Blochl, P. Blaha, and K. Schwarz. Phys. Rev. B, 57, 14690 (1998)

[2] H. Akai et al. Prog. Theor. Phys. Suppl. 101, 11 (1990)