Supported Calculations
Computational chemistry programs are capable of performing different calculations types. WebMO can only support calculations that the underlying computational programs (engines) can perform. The following calculation types are supported:
| Calculation Types | Engines | ||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Gamess | Gaussian | Molpro | Mopac | NWChem | Orca | PC-Gamess | PQS | PSI | Quantum Espresso | QChem | TeraChem | Tinker | VASP | XTB | |
| Molecular Energy | X | X | X | X | X | X | X | X | X | X | X | X | X | X | X |
| Geometry Optimization | X | X | X | X | X | X | X | X | X | X | X | X | X | ||
| Vibrational Frequencies (* = VCD spectra) | X | X * | X | X | X | X | X | X | X | X | X | X | X | X | |
| Optimize + Vib Freq |
X | X | X | X | X | X | X | X | X | X | X | ||||
| Thermochemistry | X | X | X | X | X | X | |||||||||
| ONIOM | X | X | X | ||||||||||||
| Excited States | X | X | X | X | |||||||||||
| UV-Vis Spectrum | X | X | X | X | X | X | |||||||||
| Natural Transition Orbitals | X | X | |||||||||||||
| NMR (* = spin coupling) | X | X * | X * | X * | X | X * | |||||||||
| Optimize + NMR | X | ||||||||||||||
| Coordinate Scan | X | X | X | X | X | X | X | X | |||||||
| Bond Orders | X | ||||||||||||||
| Molecular Orbitals | X | X | X | X | X | X | X | X | X | X | X | X | |||
| Natural Bond Orbitals | X | X | X | X | X | X | |||||||||
| Transition State Optimization | X | X | X | X | X | X | X | X | X | X | X | ||||
| Saddle Calculations | X | X | X | X | |||||||||||
| IRC Calculation | X | X | |||||||||||||
| CBS-Q3 High Accuracy | X | ||||||||||||||
| EOM-XX-Energy | X | ||||||||||||||
| EOM-XX-Optimization | X | ||||||||||||||
| Interaction Energy | X | X | X | X | |||||||||||
| Density of States | X | ||||||||||||||
| Relaxation | X | X | |||||||||||||
| Variable-Cell Relaxation | X | ||||||||||||||
| Other | X | X | X | X | X | X | X | X | X | X | X | X | X | ||