NASymmetry / MolSymLinks
I can't believe it's NonAbelian!
☆27Updated last month
Alternatives and similar repositories for MolSym
Users that are interested in MolSym are comparing it to the libraries listed below
Sorting:
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆34Updated 3 weeks ago
- Coupled-cluster package written in Python.☆43Updated last week
- adcc: Seamlessly connect your program to ADC☆37Updated this week
- ☆44Updated this week
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆52Updated last month
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆82Updated last year
- Python implementation of electronic structure theories for simulating spectroscopic properties☆17Updated 2 weeks ago
- Repository for all summer program related programs☆46Updated last month
- MRH's research code☆25Updated this week
- ☆58Updated last month
- Many-body dispersion library☆55Updated 10 months ago
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11Updated last year
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆38Updated 2 months ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆33Updated 2 months ago
- ☆11Updated 5 months ago
- Basic programs for generating Slater-Koster files for the DFTB-method☆26Updated 6 months ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆36Updated 3 months ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆53Updated 3 weeks ago
- Crawford's Quantum Chemistry Exercises by Python approach☆31Updated 3 years ago
- Open Orbital Optimizer☆24Updated this week
- TREX I/O library☆58Updated last week
- Gauge-including magnetically induced currents.☆28Updated last year
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆23Updated 6 months ago
- n2v: Density-to-potential Inversion Suite☆23Updated 2 years ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆42Updated last year
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆38Updated 6 years ago
- Python-based Fermi-Löwdin orbital self-interaction-correction☆23Updated 2 years ago
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆98Updated 6 months ago