NWChem: Open Source High-Performance Computational Chemistry

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

NWChem: Open Source High-Performance Computational Chemistry

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

Chebyshev propagator for RT-TDDFT module in NWChem

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

Run sets of computational chemistry calculations in batch.

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

NWChem output parser

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

Singularity Recipe for NWChem

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.

MolAlign is the command-line powerhouse of the suite. It is designed to stitch multiple reaction segments (e.g., separate IRC calculations) into one seamless, physically consistent trajectory.