Computational Chemistry Programs (Engines)
WebMO supports the following computational chemistry programs:
- Gamess
- Gaussian
- Molpro
- Mopac
- NWChem
- Orca
- PC-Gamess (Firefly)
- PQS
- PSI
- PWSCF (Quantum Espresso)
- Q-Chem
- TeraChem
- Tinker
- VASP
These programs are not part of WebMO and must be installed separately by the system administrator.
Computational chemistry programs (engines) have different capabilities. WebMO can only support calculations that the computational engine can perform. Supported calculation types for each engine are summarized here.
Choosing a Computational Engine
A list of installed engines is displayed for the selected server. Choose the desired computational engine for carrying out the subsequent calculation. When done, click the forward arrow (
) on the bottom right.
Note: If only one engine is installed on a single server, then this page will be skipped.
WebMO Choose Computational Engine Page
Choosing a Server or Queue
WebMO Pro and WebMO Enterprise support multiple computational servers and/or queues. If a particular server or queue is desired, select it. Otherwise, leave the server set at First Available so that the job will run as soon as possible.