Create fch from pyscf mol
Flow chart
py2fch_direct.mol2fch(mol)
-> molinfo2fch
(in py2fch.so) -> write_fch (in read_fch.f90)
we may also add python wrapper for py2fch.py2fch in lib/py2fch_direct.py
ongoing work:
-
ECP support -
check normalization -
check ang moment L(SP) -
check other blocks in fch (atom mass, etc)
Edited by Shirong Wang