Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator. This work presents recent developments in the COSMO solvation model implementation in ...

While we have done our best to compile an exhaustive list of software using NWChem, we might have missed packages and/or incorrectly described some software features. Please use the Github Issue ...

Abstract: NWChem is one of the most widely used computational chemistry application suites for chemical and biological systems. Despite its vast success, the computational efficiency of NWChem is ...

The Quick Quantum Mechanical Spectra (Quick-QM-Spectra or QQMS) website has been developed as an easily accessible way for students (and others) to obtain spectral images and comma-separated values ...

The Transferring Exascale Computational Chemistry to Cloud Computing Environment and Emerging Hardware Technologies (TEC4) project is accelerating the transition of electronic structure methods to ...

Running tests/esp_uhf/esp_uhf cleaning scratch copying input and verified output files running nwchem (/usr/ports/science/nwchem/work/nwchem-7.2.3-release/src/../bin ...

For many-body methods such as MCSCF and CASSCF, in which the number of one-electron orbitals is optimized and independent of the basis set used, there are no problems with using plane-wave basis sets.

We describe using the Newton Krylov method to solve the coupled cluster equation. The method uses a Krylov iterative method to compute the Newton correction to the approximate coupled cluster ...

In this Let’s Talk Exascale podcast, researchers from the NWChemEx project team describe how they are readying the popular code for Exascale. NWChemEx is about a rewrite of a computational chemistry ...

Exascale computing, combined with redesigned computational chemistry software, could help researchers develop new renewable energy materials and greener chemical processes. Even with today’s fastest ...