Ensemble Analyzer

Scientific Background

Theoretical Background

User Guide

Installation and Setup
Analysis Workflow
CLI Tools Reference
Protocol Configuration Guide
CLI Tools Reference

Tutorial and Examples

Quickstart
Example 1: Multi-Level Ensemble Refinement
Example 2: VCD and ECD Spectra Simulation
Example 3: Singlet-Triplet Energy Gap (ΔE S→T)
Example 4: Transition State Ensemble Refinement

API Reference

API Reference

Ensemble Analyzer

API Reference
Quantum Chemistry Drivers
View page source

Quantum Chemistry Drivers

Interfaces for external QM software (Calculators) and output parsing.

Calculators

Parsers

Previous Next

© Copyright 2026, Andrea Pellegrini, Paolo Righi, Andrea Mazzanti, Michele Mancinelli.

Built with Sphinx using a theme provided by Read the Docs.