NWChem

NWChem is a powerful and versatile computational chemistry software designed for simulating molecular and materials systems at a high level of accuracy. Developed by the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory (PNNL), NWChem provides a wide range of quantum mechanical methods, including density functional theory (DFT), Hartree-Fock, and various post-Hartree-Fock approaches. It is capable of performing large-scale simulations on modern high-performance computing architectures, making it suitable for tackling complex chemical phenomena in both isolated molecules and extended materials. NWChem’s modular design allows for the seamless integration of new functionalities, fostering ongoing development and collaboration within the scientific community. This flexibility and robustness have made NWChem a go-to tool for researchers seeking to explore chemical processes with high computational demands.

Example

import inductiva

input_dir = inductiva.utils.download_from_url(
    "https://storage.googleapis.com/inductiva-api-demo-files/"
    "nwchem-input-example.zip", unzip=True)

nwchem = inductiva.simulators.NWChem()

task = nwchem.run(input_dir=input_dir,
                  sim_config_filename="h2o_sp_scf.nw",
                  n_vcpus=1)

task.wait()
task.download_outputs()