felixplasser / theodore-qcView external linksLinks
TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
☆36Updated this week
Alternatives and similar repositories for theodore-qc
Users that are interested in theodore-qc are comparing it to the libraries listed below
Sorting:
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- Wave-function analysis tool library☆28Oct 7, 2024Updated last year
- Multipurpose ab initio MD program.☆12Jan 1, 2026Updated last month
- Main repository for the CP-PAW code☆11Nov 4, 2025Updated 3 months ago
- ☆33Jan 31, 2024Updated 2 years ago
- Machine-learning quantum mechanics☆10Sep 17, 2020Updated 5 years ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆77May 23, 2025Updated 8 months ago
- Quantum Chemistry Teaching Labs and Exercises☆11Aug 16, 2022Updated 3 years ago
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆25Jan 4, 2026Updated last month
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 2 years ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Jun 12, 2024Updated last year
- a unified interface for molecular harmonic vibrational frequency calculations☆33Jul 28, 2025Updated 6 months ago
- A modular electronic structure theory code☆21Aug 11, 2018Updated 7 years ago
- Scripts for using pymol together with quantum chemistry programs☆17Nov 7, 2023Updated 2 years ago
- systematic molecular fragmentation by annihilation☆11Nov 11, 2019Updated 6 years ago
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Jul 4, 2021Updated 4 years ago
- adcc: Seamlessly connect your program to ADC☆38Feb 5, 2026Updated last week
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated last year
- An open source program for the description of metastable electronic states in molecules.☆24Apr 26, 2025Updated 9 months ago
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Oct 25, 2023Updated 2 years ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆24Nov 7, 2025Updated 3 months ago
- Parallel Computational Chemistry Application☆18Aug 31, 2017Updated 8 years ago
- A C++ library for evaluating non-orthogonal matrix elements in electronic structure☆28Feb 19, 2025Updated 11 months ago
- Python interface for Q-Chem☆24Sep 24, 2025Updated 4 months ago
- QuAcK: a software for emerging quantum electronic structure methods☆30Updated this week
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated last year
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆55Feb 5, 2026Updated last week
- Notes on Electronic Structure Theory (CHEM532)☆25Feb 14, 2025Updated last year
- gammcor code☆11Sep 25, 2025Updated 4 months ago
- Interface for Non-Adiabatic Quantum mechanics/molecular mechanics in Solvent☆10Updated this week
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆57Jan 10, 2026Updated last month
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆58Feb 6, 2026Updated last week
- Set of quantum chemistry programs and libraries☆44Dec 19, 2020Updated 5 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58Jan 21, 2026Updated 3 weeks ago
- Donostia Natural Orbital Functional Software☆22Jan 22, 2026Updated 3 weeks ago
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆17Aug 28, 2019Updated 6 years ago
- ☆29Jul 15, 2025Updated 7 months ago
- Personal collection of scripts to handle FHI-aims calculations.☆11May 26, 2024Updated last year
- A python package to compute zero-field-splitting tensors for molecules and spin quantum bits in semiconductors.☆14Mar 30, 2020Updated 5 years ago