Computation Program¶

ChemLab supports multiple computational chemistry programs and packages.

The level of support varies between programs. See the table below for details.

Program	Computation	Input Creation	Output Parsing
Program	Take raw input, trigger computation, save output	Assisted input creation	Charge, multiplicity, basis, method	Frequencies	Final Energy	Intermediate Energy	Final Geometry	Intermediate Geometry
Gaussian	✅	✅	✅	✅	✅	✅	✅	✅
ORCA	✅	✅	✅	✅	✅	✅	✅	✅
GAMESS (US)	✅
NWChem	✅
Quantum ESPRESSO	✅
Priroda	✅	✅	✅	✅(except IRC)	✅(except IRC)	✅ (except IRC)	✅ (except IRC)	✅ (except IRC)
PyConSolv	✅	✅

If your preferred program is not listed, please to request support.

Server administrators can enable or restrict available programs on each server depending on license availability.

For example, Gaussian requires a paid license, including for academic use, so it may not be available on all servers.

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