ECCE 9.0.0-beta.2

A preview of ECCE 9.0, for testing. Use 8.18.10 for production work. Please report problems as issues.

ECCE-QM: geometry optimisation and frequencies (#248)

• New run types Gradient, Geometry, Vibration and GeoVib, named as for ORCA.
• Optimisation: analytic Hartree–Fock and DFT gradients (SVWN, PBE, B3LYP, PBE0; restricted, unrestricted and restricted open-shell), Cartesian BFGS with ORCA's convergence criteria. The steps appear in the geometry trace and energy plot.
• Frequencies: Hessian by finite differences of the analytic gradient, normal modes, IR intensities (km/mol) and thermochemistry at 298.15 K and 1 atm (ZPE, thermal energy, enthalpy, T·S, Gibbs energy), shown in the Vibrations and Energies panels.
• Checked against ORCA 6.1.1 (HF and B3LYP/6-31G*; H2O, NH3, CH4, CO, N2, HF, O2): bond lengths within 0.00014 Å, frequencies within 0.83 cm⁻¹, IR intensities within 0.07 km/mol.
• Size warning: before a large ECCE-QM run the Launcher gives a time and memory estimate; "Launch anyway" is the default.
• The MO diagram for ECCE-QM calculations is off by default (Preferences › Molecular orbitals), for labs in which students draw it themselves.

Job progress in the Organizer (#284)

• A Progress box in the summary of a running calculation: SCF cycle and energy change, optimisation step with each convergence criterion against its target, frequency points with a bar and the time left. It folds to one line.
• A Progress column in the project table (Options › Project View).
• For ECCE-QM, ORCA, Gaussian 16/09, NWChem, MOPAC, Quantum ESPRESSO and GROMACS.
• Out of contact: when ECCE stops hearing from a job, it shows "running?" with an amber ring and the last progress, with Reconnect, Check Job on Machine and Show Output So Far. A job is no longer marked as failed only because it was out of contact.

Results

• Thermochemistry is now read from Gaussian 16/09 and NWChem frequency runs; solvation terms from G16/ORCA SMD and NWChem COSMO (#176).
• The Energies panel is grouped: Total, Components (folded), Thermochemistry (with temperature and pressure), Solvation (with model and solvent) (#283).
• ESP surfaces have a colour bar with the range in a.u. and kcal/mol.
• The polarizability is drawn as an ellipsoid (#279); Quadrupole and Stress panels show only their tables.
• The dipole arrow is visible through the bonds of a diatomic.
• Partial charges: ORCA CHELPG listed once; G16 Hirshfeld/CM5 read (#272).

MO diagram (#132)

• TASOs for structures the code symmetrised: a Cs label written A" was never matched; structures within about 0.001 Å of their group are now symmetrised for the diagram (with a note).
• ECCE-QM diatomics (C2, N2, CO, He2) draw their correlation diagram. Homonuclear diatomics are classified by the phase of each g/u combination, so bonding and antibonding levels come in pairs (2σg/2σu*, 1πu/1πg*, 3σg/3σu*).
• Character tables added for C3–C6, C3h–C6h, S4, S6, S8, T, Th, O, I and Ih.
• Hovering a level shows its MO composition; clicking draws the orbital even before the MOs panel has been used.

Look

• Element colours: Jmol colours by default, ECCE's classic colours in Preferences › Colours.
• Atoms and bonds: smooth at any zoom, edges anti-aliased, a highlight on each atom; per-pixel lighting in the 3-D view (ECCE_GL_PERPIXEL=0 to turn it off). In builds with the older vendored viewer, atoms are no longer tinted green.
• New icons for the Editor, Builder, Basis Set, Launcher and Viewer, and line icons in the viewer toolbars.

Windows

• The Builder's element buttons respond to clicks. They were created underneath the panel's scroll window, which Windows gives the click to.
• Tools opened from another window come to the front once, without the title bar blinking; prompts stay in front.
• Less redrawing: selecting calculations, creating or duplicating one, opening the viewer and switching panels no longer show intermediate states.
• Installer: 40 % fewer files, one component per directory; beta and rc versions sort above the alphas.
• First launch on a fresh profile works without touching the run directory.
• Smaller items: Register Machines › Find looks in the usual Windows folders; MOPAC's header says "Heat of formation"; ECCE-QM's Theory Details offer "Restricted open-shell" and "Unrestricted" as two choices.

Also

• Organizer: right-click a calculation for Terminate Calculation and Shell in Calculation Directory; a local data folder shows your projects directly under "Local data".
• Calculation Editor: the reason Save or Launch is greyed out stays above the buttons, and the box that needs attention is outlined in red.
• Builder: the Delete key deletes the selected atoms; the Display Style sliders update the view when released.
• GROMACS: included topology files (force-field folders such as min.ff/) are collected (#260).
• About: the disclaimer now refers to the modifications made by the FriendsofECCE project.

Known issues

• Windows: a little flicker remains when selecting several calculations; installing over the previous version takes about 2.5 minutes.
• Linux (GNOME): the Viewer may jump when snapped to half the screen (#275); a grey rectangle can show over the 3-D view for a moment when it opens.
• MO diagram: the 3σg level of C2/N2 has no line to the 2s levels, so the s–p mixing behind the σ/π crossover is not shown (#287).
• The MOs panel with an ESP surface: the table is squeezed and scrolls to the top (#285).
• The Builder's element tool always opens the periodic table at the mouse pointer (#286).
• GROMACS (experimental): periodic molecules cannot be set yet (#262).
• macOS: ORCA needs macOS 12.3 or later.

Screenshots

Packages, each built on the system it is for by the CI:

File	For	Install
ecce-client_9.0.0.beta.2_amd64.deb, ecce-server_…	Debian 13 (trixie)	sudo apt install ./ecce-client_9.0.0.beta.2_amd64.deb ./ecce-server_9.0.0.beta.2_amd64.deb
ecce-client_9.0.0.beta.2_ubuntu24.04_amd64.deb, ecce-server_…	Ubuntu 24.04	as above
ecce-client-9.0.0.beta.2-1.el9.x86_64.rpm, ecce-server-…	RHEL/Rocky 9	sudo dnf install epel-release && sudo dnf install ./ecce-*.el9.x86_64.rpm
ecce-client-9.0.0.beta.2-1.fedora.x86_64.rpm, ecce-server-…	Fedora	sudo dnf install ./ecce-*.fedora.x86_64.rpm
ECCE-9.0.0-beta.2-arm64.dmg	macOS 11+, Apple silicon	open, drag ECCE to Applications, then xattr -dr com.apple.quarantine /Applications/ECCE.app
ECCE-9.0.0-beta.2-x86_64.dmg	macOS 10.15+, Intel	as above
ECCE-windows-9.0.0-beta.2.msi	Windows 10/11, 64-bit	double-click; SmartScreen: More info > Run anyway
ECCE-windows-9.0.0-beta.2.zip	Windows 10/11, 64-bit	unpack, run ecce.cmd

What was tested: the teaching calculation set passes on Debian 13; the first-year diatomics lab (C2, O2, He2, HF, CO with ECCE-QM, as a local client) ran on Windows 10 and macOS 10.15 with energies equal to the Linux ones; the Windows client was checked by hand on Windows 10; the CI builds and start-tests every package, including an install/uninstall test of the MSI. The Ubuntu, Fedora and Rocky packages were not used by hand.