NWChem
E645126
high-performance computing software
molecular simulation software
open-source software
scientific software package
NWChem is an open-source, high-performance computational chemistry software package designed for large-scale molecular simulations and electronic structure calculations on parallel computing architectures.
Statements (64)
| Predicate | Object |
|---|---|
| instanceOf |
high-performance computing software
ⓘ
molecular simulation software ⓘ open-source software ⓘ scientific software package ⓘ |
| countryOfOrigin |
United States of America
ⓘ
surface form:
United States
|
| developer |
Environmental Molecular Sciences Laboratory
NERFINISHED
ⓘ
Pacific Northwest National Laboratory NERFINISHED ⓘ |
| field |
computational chemistry
ⓘ
materials science ⓘ molecular physics ⓘ theoretical chemistry ⓘ |
| license |
Eclipse Public License
NERFINISHED
ⓘ
open-source license ⓘ |
| operatingSystem |
Linux
ⓘ
Unix-like systems ⓘ macOS ⓘ |
| programmingLanguage |
C
ⓘ
Fortran NERFINISHED ⓘ Python ⓘ |
| repository | https://github.com/nwchemgit/nwchem ⓘ |
| supportsFeature |
Gaussian basis sets
ⓘ
MPI parallelization ⓘ distributed-memory parallelism ⓘ extensive property analysis ⓘ fragment-based methods ⓘ input scripting language ⓘ large-scale simulations ⓘ linear-scaling methods ⓘ parallel computing ⓘ plane-wave basis sets ⓘ restart capabilities ⓘ scalable performance ⓘ |
| supportsMethod |
Car–Parrinello molecular dynamics
ⓘ
ECPs ⓘ Hartree–Fock NERFINISHED ⓘ MP2 ⓘ NMR property calculations ⓘ QM/MM simulations ⓘ classical molecular dynamics ⓘ configuration interaction ⓘ coupled-cluster methods ⓘ density functional theory ⓘ excited-state calculations ⓘ geometry optimization ⓘ molecular dynamics ⓘ molecular mechanics ⓘ molecular properties calculations ⓘ periodic boundary conditions ⓘ plane-wave DFT ⓘ post-Hartree–Fock methods ⓘ pseudopotentials ⓘ relativistic methods ⓘ response properties calculations ⓘ time-dependent density functional theory ⓘ transition state search ⓘ vibrational frequency analysis ⓘ |
| useCase |
biomolecular simulations
ⓘ
chemical reaction modeling ⓘ electronic structure calculations ⓘ high-performance computing research ⓘ materials modeling ⓘ molecular simulations ⓘ spectroscopic property prediction ⓘ |
| website | https://nwchemgit.github.io ⓘ |
Referenced by (1)
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