Gallery

Screenshots of ECCE 9, taken from the release notes. Each image links to the full size; the version in its address is the release that introduced what it shows.

Organizer and running calculations

The Organizer with the example sets (v9.4.0)

Progress box: optimisation, SCF and the real and imaginary modes of a transition state (v9.4.2)

Progress box of a relaxed scan (v9.3.2)

Progress box for a queued job (v9.4.2)

Tools > Compare Energies (v9.4.1)

Compare Energies with sums of calculations (v9.4.2)

Launch Selected: launch on another machine (v9.4.2)

Launcher for a batch machine (v9.3.0)

Register Machines: request lines per queue (v9.4.2)

Building and setting up

Build panel of the Builder (v9.3.2)

Calculation Editor: the code bar (v9.3.0)

ORCA Runtype Details (v9.4.0)

Calculation Editor: notes panel (v9.4.0)

Orbitals and electron density

MO Diagram docked beside the Density Map (v9.4.0)

Atomic orbitals named 1s, 2s, 2p (v9.4.0)

Localised orbitals (v9.4.0)

Improved virtual orbitals (v9.4.0)

Density Map (v9.4.0)

Density Profile along the H–F bond (v9.4.0)

Density Profile around an atom (v9.4.0)

Spin density (v9.4.0)

Spin density as tables (O₂) (v9.4.1)

Dipole moment: poles and arrow for water (v9.4.3)

Dipole moment of carbon monoxide: the ESP charges point the other way (v9.4.3)

Vibrations

Mode composition (v9.4.0)

Bands of a selected bond highlighted (v9.4.0)

Reaction paths

Relaxed scan (v9.4.0)

IRC path (v9.4.0)

Molecular dynamics

Mean square displacement (v9.4.0)

Speed distribution (v9.4.0)