Molcas / OpenMolcas
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.
☆56Updated this week
Alternatives and similar repositories for OpenMolcas:
Users that are interested in OpenMolcas are comparing it to the libraries listed below
- Gauge-including magnetically induced currents.☆28Updated last year
- Full public release of large scale and linear scaling DFT code CONQUEST☆106Updated this week
- ☆42Updated this week
- Many-body dispersion library☆54Updated 4 months ago
- Quantum Chemistry course resources available on github and other platforms☆47Updated last year
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆37Updated 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…☆71Updated 3 weeks ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆33Updated this week
- Crawford's Quantum Chemistry Exercises by Python approach☆29Updated 2 years ago
- Library first implementation of the D3 dispersion correction☆60Updated 2 months ago
- Coupled-cluster package written in Python.☆37Updated 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.☆52Updated 11 months ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆40Updated 8 months ago
- A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures☆43Updated last year
- Tight Binding Machine Learning Toolkit☆35Updated 2 weeks ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆81Updated 8 months ago
- Orbital transfer and automatic multi-reference calculation for quantum chemistry☆37Updated last week
- TREX I/O library☆49Updated last month
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆69Updated 6 months ago
- Analysis of quantum chemical interactions in molecules and solids.☆102Updated last week
- ☆28Updated last year
- The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…☆42Updated 2 years ago
- Course material for an undergraduate quantum chemistry lab class☆48Updated 5 months ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆173Updated last week
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆30Updated 7 months ago
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆41Updated 2 months ago
- adcc: Seamlessly connect your program to ADC☆33Updated this week
- Light-weight tight-binding framework☆106Updated last week
- Amateurish molecular electronic structure program.(for linux)☆22Updated 8 years ago
- ☆55Updated this week