Introduction

HQS NMR Tool is the first package in the HQStage module HQS Spectrum Tools. With HQS NMR you can calculate and analyze NMR spectra for molecules or other spin systems. The tool is a Python-based library with a python API and uses RUST and C++ components for performance critical calculations.

Our NMR spectrum solvers are designed for both speed and precision. They are based on a very efficient implementation in the frequency domain. With a variety of solvers at your disposal, you can leverage symmetries and clustering techniques to significantly accelerate your calculations. This flexibility allows you to tailor your approach based on the specific characteristics of your system, optimizing performance without sacrificing accuracy. Additionally, our automated solver intelligently selects the optimal solver version for your unique system.

HQS NMR is also an integral part of HQSpectrum, our end-to-end solution for NMR Spectra analysis. If you are interested in using this cloud service please request access by sending an email to hqspectrum@quantumsimulations.de.

If you are interested in the theory behind NMR or the math of how to calculate NMR spectra, take a look at the sections NMR and Math.

Getting started

To use the python API follow the installation steps outlined here and check out the examples, which will give you a quick introduction to the package. You can find information on how to download and run the examples in the basic usage section of our HQStage documentation.