pyscf.data package

Submodules

pyscf.data.elements module

pyscf.data.elements.charge(symb_or_chg)

pyscf.data.elements.chemcore(mol, spinorb=False)

Set spinorb=True for GMP2, GCCSD, etc. For R/U ones, spinorb=False is fine.

pyscf.data.elements.is_ghost_atom(symb_or_chg)

pyscf.data.gyro module

pyscf.data.nist module

NIST physical constants

https://physics.nist.gov/cuu/Constants/ https://physics.nist.gov/cuu/Constants/Table/allascii.txt

pyscf.data.nucprop module

pyscf.data.nucprop.g_factor_to_gyromagnetic_ratio(g)

Larmor freq in Hz

pyscf.data.nucprop.get_nuc_g_factor(symb_or_charge, mass=None)

pyscf.data.radii module

Module contents

Physical constants and other useful data