Tutorial

DFT Calculation with Pyscf

131th KCS Electron Structure Culculations Tutorial

Hands-on_Electronic_Structure_Calculations_rev230628.pdf

See the .pdf or .docx file below. You can copy Python codes from .docx files.
Part1 code.pdf | Part1 code.docx
Part2 code.pdf | Part2 code.docx
Part3 code.pdf | Part3 code.docx


Updated