nwchem

NWChem: Open Source High-Performance Computational Chemistry

Dft Pro Peak

LVPP sigma-profile database

Open source graphical interface to various DFT/Quantum chemistry codes

Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software

The purpose of this repo is to allow continued development of the Extensible Computational Chemistry Environment (ECCE) which used to be maintained by the PNNL

Automated NMR Chemical Shift Calculation

Massively parallel electronic structure code for experimentation

SEMIEMP:Open source code for semiempirical qunatum chemistry calculations

Chebyshev propagator for RT-TDDFT module in NWChem

NWChem: Open Source High-Performance Computational Chemistry

Automated compilation of NWChem on RHEL, CentOS, and Ubuntu.

Python interface to compute thermodynamic analyses of spin crossover in molecules and solid state materials

YOU ARE IN A MAZE OF TWISTY LITTLE FORTRAN-FLAGS, ALL ALIKE.

Run sets of computational chemistry calculations in batch.

NWChem output parser

Singularity Recipe for NWChem

Repository for performing a potential energy surface (PES) scan of n-butane using various quantum chemistry packages (CP2K, GAMESS, NWChem, Orca, Psi4, PySCF). Includes input setups, automation scripts, and analysis of dihedral energy profile of n-butane molecule.

Queue for quantum chemistry software.

BatchMol processes molden sequences into consistent reaction trajectories for MO, ESP, and Spin Mapping. It integrates with MolAlign to synchronize fragmented IRC segments into seamless inputs. It bridges QC and rendering by exporting ready-to-use POV-Ray (.inc) and Blender files for cinematic animations.