Molcas / OpenMolcasLinks
The official OpenMolcas repository is at https://gitlab.com/Molcas/OpenMolcas, this is only a mirror. OpenMolcas is a quantum chemistry software package. The key feature of OpenMolcas is the multiconfigurational approach to the electronic structure.
☆67Updated 2 weeks ago
Alternatives and similar repositories for OpenMolcas
Users that are interested in OpenMolcas are comparing it to the libraries listed below
Sorting:
- Gauge-including magnetically induced currents.☆31Updated 2 years ago
- Full public release of large scale and linear scaling DFT code CONQUEST☆115Updated last week
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆202Updated last week
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆76Updated 6 months ago
- Coupled-cluster package written in Python.☆46Updated last month
- This is a simple script to plot energy profile diagrams using Python and matplotlib.☆178Updated 4 months ago
- A repository for quantum chemistry basis sets☆186Updated last month
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆59Updated 5 months ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆46Updated last year
- Library first implementation of the D3 dispersion correction☆75Updated 3 months ago
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆177Updated 2 months ago
- IQmol is an open source molecular editor and visualization package☆106Updated 3 years ago
- A Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆98Updated 4 years ago
- ☆48Updated this week
- Analysis of quantum chemical interactions in molecules and solids.☆113Updated last week
- ☆53Updated last week
- Many-body dispersion library☆57Updated last month
- Course material for an undergraduate quantum chemistry lab class☆52Updated last year
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆99Updated 10 months ago
- molecular point group symmetry lib☆89Updated last year
- ASE density-functional tight-binding calculator☆68Updated 10 months ago
- Python-based plane wave density functional theory code for educational purposes☆33Updated 9 months ago
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆44Updated last week
- Solutions for Modern Quantum Chemistry, Szabo & Ostlund☆100Updated 10 months ago
- Geometry optimization code that includes the TRIC coordinate system☆194Updated last month
- Orbital transfer and automatic multi-reference calculation for quantum chemistry☆63Updated last month
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆23Updated last month
- ☆23Updated 5 months ago
- Repository for all summer program related programs☆47Updated 4 months ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆35Updated last month