molecular point group symmetry lib
☆89Aug 20, 2024Updated last year
Alternatives and similar repositories for libmsym
Users that are interested in libmsym are comparing it to the libraries listed below
Sorting:
- Program to determine the symmetry point group of a molecule (doesn't work with cubic groups).☆14May 18, 2018Updated 7 years ago
- Molcas wavefunction assistent☆13Jul 2, 2021Updated 4 years ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Jun 12, 2024Updated last year
- Random symmetric initialization of crystals☆25Jan 6, 2018Updated 8 years ago
- general GTO integrals for quantum chemistry☆245Nov 16, 2025Updated 4 months ago
- ☆13Updated this week
- ☆25Nov 5, 2025Updated 4 months ago
- ERKALE -- HF/DFT from Hel☆53Jan 25, 2026Updated last month
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 3 years ago
- QuAcK: a software for emerging quantum electronic structure methods☆30Mar 13, 2026Updated last week
- Molecular and crystal electromagnetic properties☆24May 5, 2025Updated 10 months ago
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated last year
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆36Oct 27, 2025Updated 4 months ago
- Template-directed automatic generation of transition state structures.☆11Nov 22, 2016Updated 9 years ago
- Numerical integration grid for molecules.☆50Feb 3, 2026Updated last month
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆86Jun 8, 2024Updated last year
- ☆10Sep 27, 2024Updated last year
- Correlation consistent Gaussian basis sets for solids☆25May 31, 2025Updated 9 months ago
- A modern C++ library for high-performance configuration interaction methods☆20Feb 3, 2026Updated last month
- MRH's research code☆26Updated this week
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆49Apr 29, 2025Updated 10 months ago
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated last year
- Library for local orbital scaling correction (LOSC).☆18Jul 4, 2024Updated last year
- Reusable DFT Grids for the Masses☆19Feb 6, 2026Updated last month
- Wave-function analysis tool library☆27Oct 7, 2024Updated last year
- Brilliantly Advanced General Electronic-structure Library☆120Mar 31, 2025Updated 11 months ago
- ☆11Mar 13, 2021Updated 5 years ago
- Donostia Natural Orbital Functional Software☆24Mar 3, 2026Updated 2 weeks ago
- Multi-collinear functional☆10Feb 12, 2026Updated last month
- A python module for manipulating cartesian and internal coordinates.☆87Jan 26, 2026Updated last month
- A fast domain decomposition based implementation of the COSMO solvation model☆16Jun 15, 2020Updated 5 years ago
- The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time i…☆80Aug 8, 2023Updated 2 years ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆24Nov 7, 2025Updated 4 months ago
- SeQuant: second quantization toolkit☆16Nov 19, 2022Updated 3 years ago
- PRinceton Orbital-Free Electronic Structure Software☆29Jul 19, 2020Updated 5 years ago
- Standalone NECI codebase designed for FCIQMC and other stochastic quantum chemistry methods.☆56Jun 20, 2023Updated 2 years ago
- A modular electronic structure theory code☆21Aug 11, 2018Updated 7 years ago
- Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization☆68Aug 12, 2025Updated 7 months ago
- WEST code☆33Mar 3, 2026Updated 2 weeks ago