Skip to content

Create fch from pyscf mol

Shirong Wang requested to merge jeanwsr/mokit:writefch into master

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

Merge request reports