Lyle-zhang / AmespLinks
Amateurish molecular electronic structure program.(for linux)
☆23Updated 9 years ago
Alternatives and similar repositories for Amesp
Users that are interested in Amesp are comparing it to the libraries listed below
Sorting:
- Crawford's Quantum Chemistry Exercises by Python approach☆32Updated 3 years ago
- Basic programs for generating Slater-Koster files for the DFTB-method☆27Updated 9 months ago
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆32Updated last year
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆45Updated last year
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆26Updated 6 years ago
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆19Updated 4 years ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆35Updated last month
- ☆36Updated 6 years ago
- efficient TDDFT-ris based on MOKIT and PySCF☆20Updated 8 months ago
- a demonstration of Davidson eigensolver for TDA and TDDFT problem based on PySCF☆11Updated last year
- GUI4dft - first free SIESTA oriented GUI☆26Updated 2 weeks ago
- quick analysis of vasp calculation☆38Updated last year
- Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization☆67Updated 3 months ago
- ☆15Updated 3 years ago
- Tutorials showcasing various capabilities of Libra☆24Updated 2 weeks ago
- MRH's research code☆25Updated last week
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆34Updated 2 years ago
- CP2K Editor is a simple GUI for creating input files in the atomistic program CP2K. It is a easy and fast way to create the complex input…☆57Updated 6 years ago
- Occupation matrix control modification VASP☆50Updated 6 years ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆41Updated 6 months ago
- Orbital transfer and automatic multi-reference calculation for quantum chemistry☆60Updated this week
- python workflow for GW-BSE calculation☆31Updated 2 years ago
- ☆33Updated last year
- ☆52Updated this week
- Python-based plane wave density functional theory code for educational purposes☆33Updated 7 months ago
- software package for tight-binding DFT calculations on ground and excited states of molecules☆10Updated 5 years ago
- Site-Occupation Disorder☆46Updated 7 months ago
- ☆37Updated 2 years ago
- Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities☆26Updated 10 years ago
- Ab initio tight binding simuation package☆33Updated 4 months ago