pyscf.data package#

Submodules#

pyscf.data.elements module#

pyscf.data.elements.charge(symb_or_chg)[source]#

pyscf.data.elements.chemcore(mol, spinorb=False)[source]#: Set spinorb=True for GMP2, GCCSD, etc. For R/U ones, spinorb=False is fine.

pyscf.data.elements.is_ghost_atom(symb_or_chg)[source]#

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)[source]#: Larmor freq in Hz

pyscf.data.nucprop.get_nuc_g_factor(symb_or_charge, mass=None)[source]#

pyscf.data.radii module#

Module contents#

Physical constants and other useful data