molecular point group symmetry lib
☆90Aug 20, 2024Updated last year
Alternatives and similar repositories for libmsym
Users that are interested in libmsym are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Program to determine the symmetry point group of a molecule (doesn't work with cubic groups).☆14May 18, 2018Updated 8 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 6 months 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.
- ☆15Apr 26, 2026Updated last month
- ERKALE -- HF/DFT from Hel☆54Updated this week
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 3 years ago
- ☆25Nov 5, 2025Updated 7 months ago
- QuAcK: a software for emerging quantum electronic structure methods☆33May 25, 2026Updated 2 weeks ago
- Molecular and crystal electromagnetic properties☆26May 5, 2025Updated last year
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated last year
- Template-directed automatic generation of transition state structures.☆11Nov 22, 2016Updated 9 years ago
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆36Oct 27, 2025Updated 7 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Python implementation of electronic structure theories for simulating spectroscopic properties☆22May 29, 2026Updated last week
- Numerical integration grid for molecules.☆50Apr 14, 2026Updated last month
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆89Jun 8, 2024Updated 2 years ago
- ☆10Sep 27, 2024Updated last year
- A modern C++ library for high-performance configuration interaction methods☆21Apr 27, 2026Updated last month
- Correlation consistent Gaussian basis sets for solids☆25May 31, 2025Updated last year
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated last year
- Library for local orbital scaling correction (LOSC).☆19Jul 4, 2024Updated last year
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆51Mar 27, 2026Updated 2 months ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Reusable DFT Grids for the Masses☆19Feb 6, 2026Updated 4 months ago
- MRH's research code☆27Jun 1, 2026Updated last week
- Wave-function analysis tool library☆27Mar 29, 2026Updated 2 months ago
- Brilliantly Advanced General Electronic-structure Library☆121Mar 31, 2025Updated last year
- ☆11Mar 13, 2021Updated 5 years ago
- Donostia Natural Orbital Functional Software☆25May 18, 2026Updated 3 weeks ago
- Multi-collinear functional☆10Feb 12, 2026Updated 3 months ago
- A python module for manipulating cartesian and internal coordinates.☆87Jan 26, 2026Updated 4 months ago
- A fast domain decomposition based implementation of the COSMO solvation model☆16Jun 15, 2020Updated 5 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.
- 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
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆25Nov 7, 2025Updated 7 months ago
- SeQuant: second quantization toolkit☆16Nov 19, 2022Updated 3 years ago
- Standalone NECI codebase designed for FCIQMC and other stochastic quantum chemistry methods.☆57May 18, 2026Updated 3 weeks ago
- PRinceton Orbital-Free Electronic Structure Software☆30Jul 19, 2020Updated 5 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 9 months ago