ORCA (quantum chemistry program)

ORCA

Developer(s)| Frank Neese
Stable release|

5.0.4

Operating system| Linux, Microsoft Windows, macOS
Type| Computational chemistry
License| Academic, Commercial
Website| orcaforum.kofo.mpg.de www.faccts.de

ORCA[1][2][3][4] is an ab initio quantum chemistry program package for modern electronic structure methods including density functional theory, many-body perturbation, coupled cluster, multireference methods, and semi-empirical quantum chemistry methods. Its main field of application is larger molecules, transition metal complexes, and their spectroscopic properties. ORCA is developed in the research group of Frank Neese. The free version is available only for academic use at academic institutions.

## Contents

* 1 Graphic interfaces
* 2 See also
* 3 References
* 4 External links

## Graphic interfaces

* Avogadro
* Chemcraft
* Molden
* Ascalaph Designer
* Gabedit

## See also

* Orca (assistive technology)
* List of quantum chemistry and solid-state physics software

## References

1. ↑ Neese, Frank (2012). "The ORCA program system". Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (1): 73–78. doi:10.1002/wcms.81.
2. ↑ Neese, Frank (2018). "Software update: The ORCA program system, version 4.0". Wiley Interdisciplinary Reviews: Computational Molecular Science 8 (1): e1327. doi:10.1002/wcms.1327.
3. ↑ Neese, Frank; Wennmohs, Frank; Becker, Ute; Riplinger, Christoph (2020). "The ORCA quantum chemistry program package". The Journal of Chemical Physics 152 (22): 224108. doi:10.1063/5.0004608.
4. ↑ Neese, Frank (2022). "Software update: The ORCA program system—Version 5.0". Wiley Interdisciplinary Reviews: Computational Molecular Science 12 (5): e1606. doi:10.1002/wcms.1606.

## External links

* Official website

* v
* t
* e

Computational chemistry software

Cheminformatics|

| Open-source|

* Avalon Cheminformatics Toolkit
* Bioclipse
* Blue Obelisk
* Chemistry Development Kit
* ECCE
* JOELib
* OELib
* Open Babel
* RDKit

|

Proprietary|

* Canvas
* Chemicalize
* Discovery Studio

Chemical kinetics|

| Open-source|

* APBS
* Cantera
* KPP

|

Proprietary|

* Autochem
* Chemical WorkBench
* CHEMKIN
* COSILAB
* DelPhi
* Khimera

Molecular modelling and visualization|

List of molecular graphics systems

| Open-source|

* Ascalaph Designer
* Avogadro
* BALL
* Biskit
* CPMD
* Gabedit
* Ghemical
* Jmol
* Molekel
* PyMOL
* QuteMol
* RasMol

|

Proprietary|

* Abalone
* ACD/ChemSketch
* Atomistix ToolKit
* ChemDraw
* EzMol
* Gaussian
* Maestro
* MarvinSketch
* MarvinView
* MODELLER
* Molecular Operating Environment
* Spartan
* UCSF Chimera
* VMD

Molecular docking|

List of protein-ligand docking software

| Open-source|

* AutoDock
* AutoDock Vina
* FlexAID
* rDock

|

Proprietary|

* Glide
* Molecular Operating Environment

Molecular dynamics|

| Open-source|

* GROMACS
* LAMMPS
* OpenMM
* PLUMED

|

Proprietary|

* Abalone
* AMBER
* CHARMM
* Desmond
* GROMOS
* NAMD

Quantum chemistry|

List of quantum chemistry and solid-state physics software

| Open-source|

* ABINIT
* ACES (CFOUR)
* AIMAll
* BigDFT
* CP2K
* DACAPO
* Dalton
* DP code
* FreeON
* HORTON
* MADNESS
* MPQC
* NWChem
* Octopus
* PSI
* PyQuante
* PySCF
* Quantum ESPRESSO (PWscf)
* RMG
* SAMSON
* SIESTA
* VB2000
* YAMBO code

|

Proprietary|

* ADF
* AMPAC
* DMol3
* CADPAC
* CASINO
* CASTEP
* COLUMBUS
* CONQUEST
* CPMD
* CRUNCH
* CRYSTAL
* DIRAC
* Firefly
* GAMESS (UK)
* GAMESS (US)
* Gaussian
* Jaguar
* MOLCAS
* MOLPRO
* MOPAC
* ONETEP
* OpenAtom
* ORCA
* PARSEC
* PLATO
* PQS
* Q-Chem
* Quantemol
* Scigress
* Spartan
* TeraChem
* TURBOMOLE
* VASP
* WIEN2k
* XMVB

Skeletal structure drawing|

| Open-source|

* BKChem
* JChemPaint
* JME Molecule Editor
* Molsketch
* XDrawChem

|

Proprietary|

* ACD/ChemSketch
* ChemDoodle
* ChemDraw
* MarvinSketch

Others|

* Aqion
* Eulim
* EXC code
* GenX
* GSim
* ICM (ICM-Browser)
* Materials Studio
* Molden
* OpenChrom
* RubyChem
* SASHIMI

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