PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+
☆50May 31, 2024Updated 2 years ago
Alternatives and similar repositories for pysoc
Users that are interested in pysoc are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Natural-orbital Functional based on PySCF☆11Aug 27, 2024Updated last year
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Oct 8, 2025Updated 8 months ago
- Principal Interacting Orbital☆17Jul 19, 2022Updated 3 years ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆53Oct 15, 2025Updated 8 months ago
- XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives☆61Nov 30, 2022Updated 3 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- A python package to compute zero-field-splitting tensors for molecules and spin quantum bits in semiconductors.☆14Mar 30, 2020Updated 6 years ago
- DMRG and DMRGSCF☆15Mar 8, 2024Updated 2 years ago
- Gauge-including magnetically induced currents.☆33Dec 7, 2023Updated 2 years ago
- Quantum dynamics package based on tensor network states☆73May 20, 2026Updated 3 weeks ago
- ☆13Feb 14, 2025Updated last year
- Coupled-cluster package written in Python.☆50May 28, 2026Updated 3 weeks ago
- SALMON 2.0.0 Development Repository☆15Updated this week
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆114Nov 4, 2025Updated 7 months ago
- ☆19May 13, 2026Updated last month
- 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.
- Multipurpose ab initio MD program.☆12Updated this week
- ☆21Feb 1, 2025Updated last year
- The official OpenMolcas repository is at https://gitlab.com/Molcas/OpenMolcas, this is only a mirror. OpenMolcas is a quantum chemistry s…☆77Updated this week
- Using quantum chemical computation to find important reactions without requiring human intuition.☆18May 9, 2018Updated 8 years ago
- DFTB parameter optimization tools☆12Oct 5, 2023Updated 2 years ago
- ☆39Jul 20, 2019Updated 6 years ago
- PyHEOM: Python 3 library to simulate open quantum dynamics based on HEOM theory☆16Jun 11, 2026Updated last week
- This package is an open-source (GPLv3) interface between QM and MM software so that QM/MM calculations can be performed with polarizable …☆16May 6, 2026Updated last month
- Matlab Simulation Package for Ab-initio Real-space Calculations☆32Nov 10, 2025Updated 7 months 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.
- An interface program between Gaussian and CFour.☆14Sep 18, 2023Updated 2 years ago
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆37Apr 19, 2024Updated 2 years ago
- The quasiparticle self-consistent GW method in the PMT method (LAPW+LMTO+Lo).☆36Jun 7, 2026Updated last week
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆25Jan 4, 2026Updated 5 months ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆41May 26, 2026Updated 3 weeks ago
- A top-level, user-focused, conglomerate repo for the NWChemEx project.☆16Dec 11, 2025Updated 6 months ago
- The main branch of the Pyxaid code☆12May 12, 2017Updated 9 years ago
- Python interface for Q-Chem☆24May 27, 2026Updated 3 weeks ago
- a unified interface for molecular harmonic vibrational frequency calculations☆33May 15, 2026Updated last month
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆46May 29, 2026Updated 2 weeks ago
- Basic programs for generating Slater-Koster files for the DFTB-method☆29Feb 6, 2025Updated last year
- ☆19Oct 24, 2018Updated 7 years ago
- Wave-function analysis tool library☆28Mar 29, 2026Updated 2 months ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆48May 14, 2026Updated last month
- The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time i…☆81Aug 8, 2023Updated 2 years ago
- Main repository for the CP-PAW code☆12Jun 1, 2026Updated 2 weeks ago