Examples Overview
This chapter contains comprehensive examples organized by calculation type. All examples use the section-based input format.
Categories
- Single Point Energies
- Geometry Optimization
- Transition State Search
- Frequency Analysis
- SCF Control
- Integral Options
- Post-HF Correlation
- ECP Calculations
- Checkpointing
Quick Reference
| Calculation Type | Task Token | Key Sections |
|---|---|---|
| RHF SP | RHF | MOLECULE, GEOMETRY |
| UHF SP | UHF | MOLECULE (mult=2), GEOMETRY |
| MP2 | MP2 | GEOMETRY, MP2 (optional) |
| CCSD(T) | CCSD(T) | GEOMETRY, CC (optional) |
| Optimization | OPT | GEOMETRY, OPT |
| TS Search | TS | GEOMETRY, OPT (TS) |
| Frequency | FREQ | GEOMETRY, FREQ |
| IRC | (via OPT) | GEOMETRY, OPT (IRC) |
| NEB | (via OPT) | GEOMETRY (2 blocks), OPT (NEB) |