A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals
☆10Jul 4, 2021Updated 5 years ago
Alternatives and similar repositories for MolecularIntegrals
Users that are interested in MolecularIntegrals are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- GaInt: A Python package for molecular Gaussian Integrals evaluation.☆10Mar 28, 2026Updated 7 months ago
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated 2 years ago
- davidson iterative diagonalizer☆12Jun 30, 2021Updated 5 years ago
- General Reference Configuration Interaction package☆18Oct 21, 2026Updated last week
- Projectively-optimized geminal and "fancyCI" wavefunctions☆21Aug 18, 2022Updated 4 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- PyHEOM: Python 3 library to simulate open quantum dynamics based on HEOM theory☆16Jun 11, 2026Updated 4 months ago
- Repository for all summer program related programs☆49Jul 24, 2026Updated 3 months ago
- MOHA: MOlecular HAmiltonian☆15May 31, 2026Updated 4 months ago
- Pythonic electronic structure theory.☆23Aug 25, 2026Updated 2 months ago
- ☆14Jul 25, 2025Updated last year
- Multipurpose ab initio MD program.☆15Sep 3, 2026Updated last month
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆42Updated this week
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆61Oct 1, 2026Updated 3 weeks ago
- Fast, hackable molecular integrals☆14Jan 20, 2026Updated 9 months ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Demos for the 2022 Many Electron Collaboration Workshop on PySCF☆12Jun 21, 2022Updated 4 years ago
- Fundamentals of heterogeneous parallel programming with CUDA C/C++ at the beginner level.☆11Mar 18, 2026Updated 7 months ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆26Nov 7, 2025Updated 11 months ago
- A Framework for Database Accelerated Quantum Chemistry☆11Jul 30, 2024Updated 2 years ago
- molecular point group symmetry lib☆21May 25, 2026Updated 5 months ago
- Wave-function analysis tool library☆28Mar 29, 2026Updated 7 months ago
- ☆15Feb 20, 2025Updated last year
- Arbitrary order exchange-correlation functional derivatives using JAX.☆22Jul 12, 2020Updated 6 years ago
- ☆48Oct 5, 2024Updated 2 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- A Matlab implementation of the Hierarchical Equations of Motion (HEOM) method for modelling open system quantum dynamics.☆11Jun 4, 2025Updated last year
- Molecular structure optimizer☆134Jul 18, 2026Updated 3 months ago
- a demonstration of Davidson eigensolver for TDA and TDDFT problem based on PySCF☆11Sep 24, 2024Updated 2 years ago
- A tutorial for beginners to write quantum chemistry programs with cpp.☆10Jan 13, 2024Updated 2 years ago
- Brilliantly Advanced General Electronic-structure Library☆124Mar 31, 2025Updated last year
- A research-grade quantum chemistry program written in Julia☆68Apr 7, 2021Updated 5 years ago
- quantum chemistry common driver and databases☆16Dec 6, 2022Updated 3 years ago
- Fast computation of the Baker-Campbell-Hausdorff and similar series.☆14Nov 28, 2025Updated 11 months ago
- Quantum chemical simulation in Julia☆10Aug 15, 2020Updated 6 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Program for simulating time evolution in quantum systems using the MCTDHF method.☆17Nov 26, 2017Updated 8 years ago
- Davidson eigensolver implemented in Fortran☆17Feb 12, 2020Updated 6 years ago
- A streamlit web application for running PyFock interactively on the web or your own PC.☆15Sep 15, 2026Updated last month
- Realtime Extensions to PySCF (TDDFT etc.)☆11Sep 11, 2017Updated 9 years ago
- Quantum-electrodynamical Time-dependent Density Functional Theory Within Gaussian Atomic Basis☆15May 16, 2026Updated 5 months ago
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library☆25Apr 6, 2024Updated 2 years ago
- ☆10Dec 27, 2018Updated 7 years ago