Section Reference

The MOLECULE, GEOMETRY, BASIS, SCF, DFT, INT, OPT, FREQ, MP2, CC, SOLVATION, SYMMETRY, and CONTROL sections control every aspect of an OpenQuantum calculation. Each section is a named block terminated by END (case-insensitive).

Lines inside a section are key value pairs (whitespace-separated). Comments start with # or !. Blank lines are ignored. Most keywords accept aliases and alternative spellings.

Use the links below for detailed keyword tables and per-section examples.