Anselmoo / TanabeSuganoLinks
A python-solver for Tanabe-Sugano and energy-correlation diagrams
☆20Updated 2 months ago
Alternatives and similar repositories for TanabeSugano
Users that are interested in TanabeSugano are comparing it to the libraries listed below
Sorting:
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Updated 4 years ago
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆35Updated last month
- ☆17Updated 9 months ago
- Modular computation tool chain library☆20Updated last month
- Python tools for quantum chemical calculations☆21Updated last year
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆17Updated 6 years ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated 3 weeks ago
- Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)☆17Updated this week
- ☆11Updated last year
- Library for Crystal Symmetry in Rust☆69Updated this week
- On-the-fly generator of space-group irreducible representations☆56Updated this week
- Gaussian Approximation Potential Training☆17Updated 3 years ago
- A research-grade quantum chemistry program written in Julia☆66Updated 4 years ago
- Molecular integrals over Gaussian basis functions using sympy.☆16Updated last year
- interacting Dynamic Electrons Approach☆28Updated 2 months ago
- davidson iterative diagonalizer☆12Updated 4 years ago
- optking: A molecular geometry optimization program☆26Updated 4 months ago
- Tracking citations of atomistic simulation engines☆26Updated this week
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 11 months ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated 2 years ago
- Machine Learned Interatomic Potential Tools☆24Updated this week
- Projectively-optimized geminal and "fancyCI" wavefunctions☆17Updated 3 years ago
- Julia Bindings for Atomic Simulation Environment☆38Updated 5 years ago
- ☆15Updated last month
- A modular electronic structure theory code☆21Updated 7 years ago
- Point symmetry analysis tool for theoretical chemistry objects☆21Updated last month
- Learning how to code a package for solving simple Hartree-Fock electronic structure calculations.☆22Updated 5 years ago
- Basis set optimization library for quantum chemistry☆36Updated 6 months ago
- Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.☆35Updated 3 years ago
- Geometrical Counter-Poise Correction☆13Updated last year