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.
All labels observed (1)
| Label | Occurrences |
|---|---|
| NWChem canonical | 1 |
How this entity was disambiguated
This entity first appeared as the object of triple T7150640 — resolving that mention is where its identity was fixed. The disambiguator weighed these candidate entities and picked the highlighted one (or “None”, minting a new entity). This is how homonymy is resolved: the same surface form can point to different entities.
NED1
Entity disambiguation (via context triple)
gpt-5-mini-2025-08-07
Target entity: NWChem Context triple: [density functional theory, implementedIn, NWChem]
-
A.
MOPAC
MOPAC is the strategic oversight body responsible for holding the Metropolitan Police Service in London to account and setting policing priorities on behalf of the Mayor.
-
B.
Extended Hückel method
The Extended Hückel method is a semi-empirical quantum chemistry approach developed by Roald Hoffmann to approximate molecular electronic structure and bonding using simplified orbital interactions.
-
C.
Electronic Structures of Molecules
Electronic Structures of Molecules is a foundational scientific work by Robert S. Mulliken that systematically develops molecular orbital theory and its application to understanding the electronic properties and bonding of molecules.
-
D.
Division of Computers in Chemistry
The Division of Computers in Chemistry is a specialized unit of the American Chemical Society that focuses on the development and application of computational methods and computer technologies in chemical research and education.
-
E.
Kvant docking module
The Kvant docking module was an add-on component of the Mir space station that provided additional docking ports and support for visiting spacecraft and modules.
- F. None of above. chosen
- G. Unsure - the case is ambiguous/there is not enough information to decide.
NED2
Entity disambiguation (via description)
gpt-5-mini-2025-08-07
Target entity: NWChem Target entity description: 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.
-
A.
MOPAC
MOPAC is the strategic oversight body responsible for holding the Metropolitan Police Service in London to account and setting policing priorities on behalf of the Mayor.
-
B.
Extended Hückel method
The Extended Hückel method is a semi-empirical quantum chemistry approach developed by Roald Hoffmann to approximate molecular electronic structure and bonding using simplified orbital interactions.
-
C.
Electronic Structures of Molecules
Electronic Structures of Molecules is a foundational scientific work by Robert S. Mulliken that systematically develops molecular orbital theory and its application to understanding the electronic properties and bonding of molecules.
-
D.
Division of Computers in Chemistry
The Division of Computers in Chemistry is a specialized unit of the American Chemical Society that focuses on the development and application of computational methods and computer technologies in chemical research and education.
-
E.
Kvant docking module
The Kvant docking module was an add-on component of the Mir space station that provided additional docking ports and support for visiting spacecraft and modules.
- F. None of above. chosen
Statements (64)
| Predicate | Object |
|---|---|
| instanceOf |
high-performance computing software
ⓘ
molecular simulation software ⓘ open-source software ⓘ scientific software package ⓘ |
| countryOfOrigin |
United States
ⓘ
linked to:
United States of America
|
| developer |
Environmental Molecular Sciences Laboratory
ⓘ
Pacific Northwest National Laboratory ⓘ |
| field |
computational chemistry
ⓘ
materials science ⓘ molecular physics ⓘ theoretical chemistry ⓘ |
| license |
Eclipse Public License
ⓘ
open-source license ⓘ |
| operatingSystem |
Linux
ⓘ
Unix-like systems ⓘ macOS ⓘ |
| programmingLanguage |
C
ⓘ
Fortran ⓘ 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 ⓘ
linked to:
Hartree–Fock method
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 ⓘ |
How these facts were elicited
The pipeline generated the facts above by prompting gpt-5.1 with this entity's name + description and the instruction below.
Instruction
You are a knowledge base construction expert. Given a subject entity and a description of it, return factual statements that you know for the subject as a JSON list of dictionaries(triples), where keys must be "subject", "predicate" and "object". The number of facts may be very high, between 25 to 50 or more, for very popular subjects. For less popular subjects, the number of facts can be very low, like 5 or 10. # Requirements - If you don't know the subject at all, return an empty list. - If the subject is not a named entity, return an empty list. - Include at least one triple where predicate is "instanceOf". - Do not get too wordy. - Separate several objects into multiple triples with one object.
Input
Subject: NWChem Description of subject: 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.
Referenced by (1)
Full triples — surface form annotated when it differs from this entity's canonical label.