Python module for VPT2 calculations using Psi4 and QCEngine.
☆18May 31, 2025Updated 10 months ago
Alternatives and similar repositories for pyvpt2
Users that are interested in pyvpt2 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Set of scripts to automate the calculation of crystal lattice energies.☆14Oct 17, 2024Updated last year
- Reusable DFT Grids for the Masses☆19Feb 6, 2026Updated 2 months ago
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11May 15, 2024Updated last year
- Calculate the dispersion energy and related quantities in gas-phase systems using the exchange-hole dipole moment (XDM) model.☆23May 29, 2025Updated 10 months ago
- Multipurpose ab initio MD program.☆12Apr 1, 2026Updated 2 weeks ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Jun 30, 2020Updated 5 years ago
- GPU-accelerated coupled cluster with density fitting☆18Jun 26, 2018Updated 7 years ago
- Geometrical Counter-Poise Correction☆14Nov 19, 2024Updated last year
- An interface program between Gaussian and CFour.☆13Sep 18, 2023Updated 2 years ago
- ☆18Mar 18, 2026Updated 3 weeks ago
- I can't believe it's NonAbelian!☆33Jan 5, 2026Updated 3 months ago
- GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, …☆48Updated this week
- Quantum chemistry program executor and IO standardizer (QCSchema).☆204Apr 2, 2026Updated last week
- MolSSI Integral Reference Project☆29Feb 27, 2021Updated 5 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- A variational 2-RDM-driven CASSCF plugin to Psi4☆11Mar 10, 2021Updated 5 years ago
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆60Apr 7, 2026Updated last week
- eXtended Equivairant Graph Neural Network☆15Jul 23, 2025Updated 8 months ago
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆188Mar 29, 2026Updated 2 weeks ago
- A Schema for Quantum Chemistry☆106Nov 30, 2022Updated 3 years ago
- A repository for quantum chemistry basis sets☆192Feb 20, 2026Updated last month
- Molecular and crystal electromagnetic properties☆25May 5, 2025Updated 11 months ago
- DIfferentiable MOlecular Simulator (DIMOS): A pyTorch based framework for machine-learning enhanced simulations☆31Nov 11, 2025Updated 5 months ago
- ☆26Oct 26, 2022Updated 3 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Scripts for using pymol together with quantum chemistry programs☆17Nov 7, 2023Updated 2 years ago
- Data generation and submission scripts for the QCArchive ecosystem.☆36Updated this week
- Examples from Intel Fortran coarray tutorial☆14May 24, 2021Updated 4 years ago
- ☆25Nov 5, 2025Updated 5 months ago
- Theoretical ROVibrational Energies: A variational program for accurate nuclear motion calculations☆18Apr 6, 2026Updated last week
- A client interface to the QCArchive Project (read-only image of QCFractal)☆34Sep 13, 2023Updated 2 years ago
- A library for using machine-learned exchange-correlation functionals for density-functional theory☆21Sep 18, 2021Updated 4 years ago
- Amateurish molecular electronic structure program.(for linux)☆24Nov 1, 2016Updated 9 years ago
- Wave-function analysis tool library☆27Mar 29, 2026Updated 2 weeks ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- WEST code☆33Mar 3, 2026Updated last month
- Getting started docs, examples, tutorials, and use cases.☆11Jun 15, 2021Updated 4 years ago
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 3 years ago
- The Input Generator for Forgetful Chemists 🤓☆13Aug 3, 2025Updated 8 months ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆53Oct 21, 2025Updated 5 months ago
- PandaModels is the developing Julia package that contains supplementary data and codes to prepare pandapower networks in a compatible for…☆13Sep 21, 2025Updated 6 months ago
- optking: A molecular geometry optimization program☆27Aug 22, 2025Updated 7 months ago