Electronic structure methods used in industry from pharmaceuticals materials and beyond¶

Author: Ariadni Boziki
email: ariadni.boziki@uni.lu

Lecture slides¶

Hands-on session¶

Hartree-Fock calculations in PySCF¶

You can follow the hands-on session on "Hartree-Fock calculations in PySCF" either

• online, or
• downloading the PDF version.

DFT calculations in PySCF¶

You can follow the hands-on session on "DFT calculations in PySCF" either

• online, or
• downloading the PDF version.