ORCA
E645125
ORCA is a widely used, versatile quantum chemistry software package known for its efficient and accurate implementations of electronic structure methods, including density functional theory.
All labels observed (1)
| Label | Occurrences |
|---|---|
| ORCA canonical | 1 |
How this entity was disambiguated
This entity first appeared as the object of triple T7150639 — 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: ORCA Context triple: [density functional theory, implementedIn, ORCA]
-
A.
ORCA
ORCA is a regional smart transit card system used for paying fares across multiple public transportation agencies in the Puget Sound region of Washington State.
-
B.
Orcines
Orcines is a commune in central France’s Puy-de-Dôme department, known for its proximity to the Chaîne des Puys volcanic range.
-
C.
Orr
Orr is a surname of Scottish origin most famously associated with legendary Canadian ice hockey defenseman Bobby Orr.
-
D.
Orca (Quint's boat)
Orca is the small fishing boat owned by shark hunter Quint in the film "Jaws," used for the perilous hunt for the great white shark.
-
E.
ORC
ORC (Optimized Row Columnar) is a highly efficient, columnar storage file format commonly used in big data systems to enable fast analytics and compression.
- 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: ORCA Target entity description: ORCA is a widely used, versatile quantum chemistry software package known for its efficient and accurate implementations of electronic structure methods, including density functional theory.
-
A.
ORCA
ORCA is a regional smart transit card system used for paying fares across multiple public transportation agencies in the Puget Sound region of Washington State.
-
B.
Orcines
Orcines is a commune in central France’s Puy-de-Dôme department, known for its proximity to the Chaîne des Puys volcanic range.
-
C.
Orr
Orr is a surname of Scottish origin most famously associated with legendary Canadian ice hockey defenseman Bobby Orr.
-
D.
Orca (Quint's boat)
Orca is the small fishing boat owned by shark hunter Quint in the film "Jaws," used for the perilous hunt for the great white shark.
-
E.
ORC
ORC (Optimized Row Columnar) is a highly efficient, columnar storage file format commonly used in big data systems to enable fast analytics and compression.
- F. None of above. chosen
Statements (47)
| Predicate | Object |
|---|---|
| instanceOf |
electronic structure program
ⓘ
quantum chemistry software ⓘ |
| developer |
Frank Neese
ⓘ
Max Planck Institute for Chemical Energy Conversion ⓘ |
| field |
computational chemistry
ⓘ
theoretical chemistry ⓘ |
| hasInputFormat | text-based input files ⓘ |
| hasOutputFormat | text-based output files ⓘ |
| license | free for academic use ⓘ |
| operatingSystem |
Linux
ⓘ
Windows ⓘ macOS ⓘ |
| programmingLanguage |
C
ⓘ
C++ ⓘ Fortran ⓘ |
| supportsBasisSet |
Gaussian-type orbital basis sets
ⓘ
Slater-type orbital basis sets ⓘ |
| supportsFeature |
EPR property calculations
ⓘ
NMR property calculations ⓘ QM/MM calculations ⓘ RI approximations ⓘ UV/Vis spectra simulations ⓘ excited-state calculations ⓘ geometry optimization ⓘ linear-scaling methods ⓘ local correlation methods ⓘ parallel computing ⓘ solvent models ⓘ vibrational frequency analysis ⓘ |
| supportsMethod |
CASSCF
ⓘ
Hartree–Fock ⓘ
linked to:
Hartree–Fock method
MP2 ⓘ coupled-cluster methods ⓘ density functional theory ⓘ post-Hartree–Fock methods ⓘ relativistic quantum chemistry methods ⓘ semiempirical methods ⓘ time-dependent density functional theory ⓘ |
| supportsModel |
continuum solvation models
ⓘ
implicit solvent models ⓘ |
| usedFor |
bioinorganic chemistry
ⓘ
electronic structure calculations ⓘ materials chemistry ⓘ molecular property prediction ⓘ reaction mechanism studies ⓘ spectroscopic parameter calculation ⓘ transition metal chemistry ⓘ |
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: ORCA Description of subject: ORCA is a widely used, versatile quantum chemistry software package known for its efficient and accurate implementations of electronic structure methods, including density functional theory.
Referenced by (1)
Full triples — surface form annotated when it differs from this entity's canonical label.