ORCA

E645125

electronic structure program quantum chemistry software

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.

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Statements (47)

Predicate	Object
instanceOf	electronic structure program ⓘ quantum chemistry software ⓘ
developer	Frank Neese NERFINISHED ⓘ Max Planck Institute for Chemical Energy Conversion NERFINISHED ⓘ
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 NERFINISHED ⓘ
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 NERFINISHED ⓘ Hartree–Fock NERFINISHED ⓘ 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 ⓘ

Referenced by (1)

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density functional theory → implementedIn → ORCA ⓘ