dftbplus

There are 0 repository under dftbplus topic.

dftbplus / recipes
DFTB+ recipes
dftbplus user-documentation
7
alessap / dftbplus_tutorial
Tutorial for DFTB+. It provides input files and SLURM submission scripts for a fast introduction to DFTB+ and DFTB+NEGF
dftbplus dftb electron-transport computational-chemistry slurm
Language:Shell 4
grimme-lab / gbsa-parameters
Parameter files for the GBSA implicit solvation model
solvation tight-binding dftb dftbplus
Language:Awk 3
GES-compchem / GES-comp-echem
A python-based engine for computational chemistry calculations
computational-chemistry dft-calculations dftbplus orca-quantum-chemistry xtb
Language:Python 2
dftbplus / develguide
DFTB+ developer guide
developer-documentation dftbplus
1
faustival / crewp
CrewP is creeping with IO of computational electronic structure packages.
quantum-espresso vasp dftbplus ase python
Language:Python 1
hbar-team / SPyCCI
The Simple Python Computational Chemistry Interface (SPyCCI) provides a simple interface to run calculation and analysis using a wide range of computational chemistry softwares.
computational-chemistry dft-calculations dftbplus orca-quantum-chemistry packmol vmd-scripting xtb
Language:Python 1
molssi-seamm / dftbplus_step
A plug-in for DFTB+ in a SEAMM flowchart
computational-chemistry computational-materials-science molssi molssi-seamm dftbplus dftb
Language:Python 1
shuangjiezhao / dftb_lattice_opt_tool
Tool for batch jobs on DFTB+
chemistry dftbplus
Language:Python 0

dftbplus / recipes