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.
☆65Updated last month
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.☆28Updated last year
- Coupled-cluster package written in Python.☆43Updated this week
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆194Updated 3 weeks ago
- Full public release of large scale and linear scaling DFT code CONQUEST☆112Updated last month
- ☆44Updated this week
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆73Updated 2 months ago
- molecular point group symmetry lib☆88Updated 11 months ago
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆98Updated 6 months ago
- A Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆98Updated 4 years ago
- A repository for quantum chemistry basis sets☆180Updated 2 weeks ago
- Many-body dispersion library☆55Updated 10 months ago
- IQmol is an open source molecular editor and visualization package☆106Updated 2 years ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆82Updated last year
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆166Updated last month
- ☆52Updated last week
- Analysis of quantum chemical interactions in molecules and solids.☆109Updated this week
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆23Updated 6 months ago
- Python-based plane wave density functional theory code for educational purposes☆30Updated 4 months ago
- This is a simple script to plot energy profile diagrams using Python and matplotlib.☆170Updated 2 weeks ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆42Updated last year
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆56Updated 3 weeks ago
- TREX I/O library☆58Updated last week
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆44Updated last month
- A Schema for Quantum Chemistry☆99Updated 2 years ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆83Updated last month
- Orbital transfer and automatic multi-reference calculation for quantum chemistry☆53Updated last week
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆34Updated 3 weeks ago
- The exciting code is a powerful open-source DFT package targeted to scientific developers and users that need a modern and adaptable plat…☆61Updated 6 months ago
- Open-source library for analyzing the results produced by ABINIT☆124Updated last week
- Python framework for generating and validating pseudo potentials☆44Updated last year