jcerezochem / fcc_tools
Tools to facilitate input generation and analysis of FCclasses (see http://www.iccom.cnr.it/en/fcclasses)
☆11Updated this week
Related projects ⓘ
Alternatives and complementary repositories for fcc_tools
- Basic programs for generating Slater-Koster files for the DFTB-method☆25Updated this week
- software package for tight-binding DFT calculations on ground and excited states of molecules☆9Updated 4 years ago
- A collection of tools for the help with Gaussian 16.☆29Updated 4 years ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆25Updated 5 years ago
- Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation☆20Updated 11 months ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆39Updated 5 months ago
- Tutorials showcasing various capabilities of Libra☆21Updated 3 months ago
- Amateurish molecular electronic structure program.(for linux)☆20Updated 8 years ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆30Updated 4 months ago
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆23Updated 2 months ago
- Set of scripts to automate the calculation of crystal lattice energies.☆12Updated last month
- code for single-ended and double-ended molecular GSM☆53Updated last year
- Manager for first-principles calculations☆17Updated 3 weeks ago
- ☆17Updated 6 years ago
- ☆39Updated 4 years ago
- ☆36Updated 5 years ago
- MRH's research code☆19Updated this week
- Crawford's Quantum Chemistry Exercises by Python approach☆29Updated 2 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆32Updated 10 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆20Updated last year
- This package is an open-source (GPLv3) interface between QM and MM software so that QM/MM calculations can be performed with polarizable …☆13Updated 3 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆72Updated last month
- Dealing with slabs for first principles calculations of surfaces☆55Updated last year
- A PyMOL plugin for visualizing vibrations in molecules and solids☆40Updated last month
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- Tutorials on CP2K calculations☆43Updated 2 years ago
- Visualize vibrational modes from VASP calculations☆37Updated 2 years ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆69Updated last week
- A... M... L...☆47Updated 2 years ago
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆16Updated 3 years ago