susilehtola / erkaleLinks
ERKALE -- HF/DFT from Hel
☆50Updated 2 weeks ago
Alternatives and similar repositories for erkale
Users that are interested in erkale are comparing it to the libraries listed below
Sorting:
- TREX I/O library☆51Updated this week
- ☆44Updated 3 weeks ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆82Updated last year
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆43Updated last week
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆52Updated 2 months ago
- ☆58Updated last week
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆23Updated 4 months ago
- Many-body dispersion library☆55Updated 8 months ago
- Coupled-cluster package written in Python.☆40Updated last month
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆97Updated 4 months ago
- optking: A molecular geometry optimization program☆23Updated 4 months ago
- RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…☆48Updated 2 weeks ago
- ASE density-functional tight-binding calculator☆67Updated 5 months ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.