read geometries (Optimization or M. Dynamic) from VASP OUTCAR file
read geometry from VASP POSCAR file.
Create VASP POSCAR file.
Read dielectric function from a VASP xml file and compute optic properties : the refractive index n(w), the extinction coefficient k(w), the absorption coefficient alpha(w), the reflectivity R(w), the energy loss spectrum L(w), and the optical conductivity sigma(w).
read data from vasprun.xml and plot DOS, pDOS and, Bands structures
Gabedit can now read the hessian from .hess orca file. After reading of the hessian, Gabedit compute frequencies, modes and effective masses.
Export in CChemI : update
Tv accepted (used by Gaussian and Mopac for periodic system). Using Tv, Gabedit can generate other cells
deMon2k is now supported (Thanks to Dennis Salahub, Mauricio Chagas da Silva, Jonathan Kung and Morteza Chehelamirani for their suggestions, corrections, comments,...)
Gabedit can now compute the anharmonic spectrum by QM/MMFF94 method using iGVPT2 program. Gabedit can read the harmonic and anharmonic spectra from an iGVPT2 output file.
Energy, geometry optimization, MD, MD Conformations search by MMFF94, MMFF94s, UFF and Ghemical potentials are now supported by Gabedit via Open Babel.
Energy, geometry optimization, MD, MD Conformations search using your own program (potential) are now supported. DFTB+ is supported via this new tool.
How to install
Updates may require up to 24 hours to propagate to mirrors. If the following command doesn't work, please retry later: