User Guide#
The Psi4 plug-in provides access to many different quantum chemical calculations usign the Psi4 code.
Settings that depend on each other#
Which settings apply depends on others: the functional only for DFT, the frozen core
only for correlated methods, a dispersion correction only from the functional’s own
list, and the damping, level-shift and second-order SCF controls only when switched on.
The step’s dialogs show only the settings that apply with the current choices, and the
same rules are used when a flowchart is built or edited without the editor
(seamm-flowchart or SEAMM’s MCP server): a setting that would have no effect is
refused, with the reason, and a value that contradicts another is refused too. See
“Flowcharts without the editor” in SEAMM’s user guide.
BSSE uses Psi4’s own SCF settings and makes no plots, so it does not offer those Energy settings. Thermochemistry’s plots apply only when it uses its own settings rather than the previous step’s; placed right after Initialization, where there is no previous calculation, it always uses its own.