MoleditPy PySCF Calculator Tutorial

Master quantum chemistry calculations in MoleditPy with these step-by-step interactive guides.

00

00. Setup Guide

Installation guide for Mac, Linux, and Windows (WSL).

01

01. Butadiene

Visualize π-orbitals and learn about nodal rules in conjugated systems.

02

02. Acetone

Generate ESP maps and understand molecular polarization.

03

03. Ethane

Perform a relaxed surface scan to analyze the rotational barrier.

04

04. SN2 Reaction

Scan reaction coordinate and locate Transition State (SN2).