Structure Optimization (ORCA)

This page covers geometry optimization and single point calculations using ORCA.

Geometry Optimization

Find the minimum energy structure by adjusting atomic positions.

chemsmart sub [OPTIONS] orca [ORCA_OPTIONS] opt [SUBCMD_OPTIONS]

Option	Type	Description
`-f, --freeze-atoms`	string	Atom indices to freeze (1-based indexing)
`-i, --invert-constraints/--no-invert-constraints`	bool	Invert frozen atom constraints (default: disabled)

Standard geometry optimization:

chemsmart sub orca -p project -f input.xyz opt

Optimization with frozen atoms:

chemsmart sub orca -p project -f molecule.xyz opt -f 1,2,3

Optimization with inverted constraints:

chemsmart sub orca -p project -f molecule.xyz opt -f 1,2,3 -i

Compute energy and properties at a fixed geometry.

chemsmart sub [OPTIONS] orca [ORCA_OPTIONS] sp

Standard single point calculation:

chemsmart sub orca -p project -f input.xyz sp