ECCE 9.2.2

ECCE 9.2.2, a bug-fix release. Please report problems as issues.

• The molecule moved off the screen when the MOs were shown (#360). Seen with an NVIDIA graphics card on a GNOME Wayland desktop: as soon as MOs was chosen in the Properties list, the whole scene was drawn shifted down, partly off the viewer. The transparency used for orbital lobes copies each layer of the image, and it copied from the antialiased (multisampled) image, which the graphics driver handled wrongly. The copy is now made from a resolved image. Transparency and antialiasing look as before.
• The view zoomed in and out while an orbital was computed. Computing an MO re-fitted the view twice, once to the bare molecule and once to the molecule with its lobes. Showing a property no longer moves the camera.
• The property column changed width when MOs was chosen, because the MO panel's drop-down list was as wide as its longest entry. The column now keeps its width.
• The Log opened by itself in the one-column panel layouts whenever a message was written, which resized the viewer. It now stays folded (messages also appear in the status bar) and opens three lines high.

Platforms. Linux (Debian 13; Ubuntu 24.04, RHEL/Rocky 9 and Fedora packages are built on those systems but not tested). Windows 10 and 11. macOS, Apple silicon and Intel: experimental.

System	Files
Debian 13	ecce-client_9.2.2_amd64.deb, ecce-server_9.2.2_amd64.deb
Ubuntu 24.04	ecce-client_9.2.2_ubuntu24.04_amd64.deb, ecce-server_9.2.2_ubuntu24.04_amd64.deb
RHEL/Rocky 9	ecce-client-9.2.2-1.el9.x86_64.rpm, ecce-server-9.2.2-1.el9.x86_64.rpm
Fedora	ecce-client-9.2.2-1.fedora.x86_64.rpm, ecce-server-9.2.2-1.fedora.x86_64.rpm
macOS 11 or newer (experimental)	ECCE-9.2.2-arm64.dmg (Apple silicon), ECCE-9.2.2-x86_64.dmg (Intel)
Windows 10/11	ECCE-windows-9.2.2.msi (installer) or ECCE-windows-9.2.2.zip

Installation: Installing ECCE. Videos: chem4eva on YouTube.

ECCE 9.2.1

ECCE 9.2.1, a bug-fix release. Please report problems as issues.

• Viewer crash when opening the MOs of a larger calculation. Parsed results whose values filled more than 2048 bytes on a line were cut off when they were stored, so the orbital energies of an ECCE-QM calculation with more than about 120 basis functions (e.g. benzoic acid with def2-SVP), or of an ORCA calculation with more than about 245 orbitals, were lost, and the Viewer crashed when the MOs panel was opened. They are now stored whole, and a panel whose data is incomplete says so instead of crashing. Calculations stored with an earlier version keep their cut results: import the output file again or rerun the calculation.
• def2 basis sets named "Custom" in the Calculation Editor for ECCE-QM. ECCE-QM uses no effective core potentials, and the def2 sets' ECP part (for Rb and heavier) made the name fall back to "Custom". The name is shown correctly, also for calculations saved with 9.1 and 9.2.
• Register Machines no longer offers DirDyVTST and Polyrate for new machines; a machine that already has a path for either keeps it.
• Duplicate Setup with Last Geometry on a calculation without an optimised geometry says that the copy keeps the starting structure.

8.x users get the crash fix in 8.18.12.

Platforms. Linux (Debian 13; Ubuntu 24.04, RHEL/Rocky 9 and Fedora packages are built on those systems but not tested). Windows 10 and 11. macOS, Apple silicon and Intel: experimental.

System	Files
Debian 13	ecce-client_9.2.1_amd64.deb, ecce-server_9.2.1_amd64.deb
Ubuntu 24.04	ecce-client_9.2.1_ubuntu24.04_amd64.deb, ecce-server_9.2.1_ubuntu24.04_amd64.deb
RHEL/Rocky 9	ecce-client-9.2.1-1.el9.x86_64.rpm, ecce-server-9.2.1-1.el9.x86_64.rpm
Fedora	ecce-client-9.2.1-1.fedora.x86_64.rpm, ecce-server-9.2.1-1.fedora.x86_64.rpm
macOS 11 or newer (experimental)	ECCE-9.2.1-arm64.dmg (Apple silicon), ECCE-9.2.1-x86_64.dmg (Intel)
Windows 10/11	ECCE-windows-9.2.1.msi (installer) or ECCE-windows-9.2.1.zip

Installation: Installing ECCE. Videos: chem4eva on YouTube.

ECCE 9.2.0

ECCE 9.2.0. Please report problems as issues.

Platforms. Linux (Debian 13; Ubuntu 24.04, RHEL/Rocky 9 and Fedora packages are built on those systems but not tested). Windows 10 and 11. macOS, Apple silicon and Intel: experimental.

Quantum ESPRESSO (#329)

• Molecular dynamics: run type Dynamics, with the time step in femtoseconds, the number of steps, and a choice of thermostat (none, initial temperature, Berendsen, Andersen, stochastic velocity rescaling, velocity rescaling). The Viewer animates the trajectory and plots temperature, kinetic, potential and total energy against the step. Dynamics runs without symmetry, as the thermostat's velocities break it.
• DFT+U: up to three elements with an orbital and U in eV, in Theory Details. The input uses the HUBBARD card (QE 7.1 and later) or the older lda_plus_u keywords (6.x to 7.0, the default, as Debian 13 ships 6.7). The Hubbard energy is listed among the energy components.
• Dispersion corrections: Grimme D2, D3 (zero and Becke-Johnson damping), Tkatchenko-Scheffler and XDM.
• Help: a new page, Choosing Quantum ESPRESSO settings, on the cutoff, k-point grids, smearing, the box around a molecule and spin, for users coming from localised-basis codes.

GROMACS (#262)

• .gro files open in the Builder, with their box as the periodic cell; the Periodic Builder opens when an imported structure brings a cell.
• An attached structure keeps its box, and the Periodic molecules option is ticked when the structure has one.

Builder

• Metal–π bonds for sandwich and half-sandwich complexes: a Metal bond at a metal's spare site attaches a cyclopentadienyl or benzene ring with its hapticity (#325). Ferrocene in the Structure Library is built this way.
• Icons: the bond-order and geometry pickers are redrawn and show their name beside the icon; the Build panel has a periodic-table button (#323).
• Ctrl+S saves whenever a calculation is open, and asks where (Save As) otherwise (#338).
• Panes fold to their caption and can be resized; the tool column is never narrower than its widest pane (#328).

Organizer

• Progress box: a finished calculation ends with its final energy (MOPAC: heat of formation) (#352).
• Right-click menu: New offers what the calculation's folder or project holds and creates it there; Duplicate for Rerun and Duplicate Setup with Last Geometry sit beside Cut, Copy and Paste.
• Names: a space typed into a new or renamed name becomes _ at once (#333).
• Reaction studies (DirDyVTST, Polyrate) are no longer offered under New; existing studies still open (#331).
• Duplicate Setup with Last Geometry on a calculation without an optimised geometry says that the copy keeps the starting structure (#353).
• Preferences › Colours: run-state icons flat or shaded.

Register Machines

• Checks that a program file really is the code it is registered for, by its signature (#318).
• DirDyVTST and Polyrate are no longer offered for new machines; a machine that already has a path for either keeps it (#350).

Linux

• Wayland: dialogs and the Builder keep repainting, and typed text shows in name prompts (#311, #339).
• Basis Set Tool scrolls on a short screen instead of squeezing its panel (#319).

macOS (#344, #354)

• Each ECCE tool is its own application inside ECCE.app, with the ECCE icon and its name ("ECCE Organizer", "ECCE Builder", ...) in the Dock and the menu bar; Cmd+Tab switches between them. The background gateway no longer has a Dock icon. A tool icon kept in the Dock starts ECCE.
• Builder thumbnails are saved (the off-screen render failed on macOS 12), and folding a Builder pane collapses it instead of floating it.
• Files in Downloads, Desktop and Documents can be opened: macOS asks once for permission, in ECCE's name (it was asked on behalf of the shell script that starts ECCE, and refused without a prompt).
• The start-up splash is shown, and a tool opened from the Organizer is brought to the front.

Known issues

• macOS: dragging in the Builder's Select mode does not rotate the molecule (#320). Not yet confirmed by hand on a Mac: the Downloads prompt (seen in the system log) and a tool coming to the front when opened from the Organizer.
• Quantum ESPRESSO: Theory Details can be taller than the screen and cannot be resized (#351); Verify checks only that the sections are present (#349); the Viewer opens a periodic calculation without its cell drawn until the Periodic Builder is switched on (#355).
• GROMACS remains experimental: results display (#334) and the editor after a run (#336) need work.
• Large systems (10,000 atoms) rotate slowly; on NVIDIA's 550 driver under GNOME Wayland the view can also jump back by a frame, which is the driver, not ECCE (#343).
• Builder/Viewer: the Log pane starts folded and cannot be folded again (#347).
• The MO diagram is experimental; it can be incomplete for larger molecules.

Packages

System	Files
Debian 13	ecce-client_9.2.0_amd64.deb, ecce-server_9.2.0_amd64.deb
Ubuntu 24.04	ecce-client_9.2.0_ubuntu24.04_amd64.deb, ecce-server_9.2.0_ubuntu24.04_amd64.deb
RHEL/Rocky 9	ecce-client-9.2.0-1.el9.x86_64.rpm, ecce-server-9.2.0-1.el9.x86_64.rpm
Fedora	ecce-client-9.2.0-1.fedora.x86_64.rpm, ecce-server-9.2.0-1.fedora.x86_64.rpm
macOS 11 or newer (experimental)	ECCE-9.2.0-arm64.dmg (Apple silicon), ECCE-9.2.0-x86_64.dmg (Intel)
Windows 10/11	ECCE-windows-9.2.0.msi (installer) or ECCE-windows-9.2.0.zip

Installation: Installing ECCE. Videos: Your first calculation with ECCE-QM, Your first ORCA calculation with ECCE.

ECCE 8.18.12

Bug fix, backported from 9.2.1.

• Viewer crash when opening the MOs of a calculation with many orbitals: parsed results longer than 2048 bytes per line were cut when stored, so e.g. the orbital energies of an ORCA calculation with more than about 245 orbitals were lost and the MOs panel crashed. They are now stored whole, and the panel says when data is incomplete instead of crashing. Calculations stored earlier keep their cut results: import the output again or rerun.

Packages, each built on the system it is for:

File	Built on	Install with
ecce_8.18.12_amd64.deb	Debian 13 (trixie)	sudo apt install ./ecce_8.18.12_amd64.deb
ecce_8.18.12_ubuntu24.04_amd64.deb	Ubuntu 24.04	sudo apt install ./ecce_8.18.12_ubuntu24.04_amd64.deb
ecce-8.18.12-1.x86_64.rpm	Rocky Linux 9	sudo dnf install ./ecce-8.18.12-1.x86_64.rpm

ECCE 9.1.0

ECCE 9.1.0. Please report problems as issues.

Platforms. Linux (Debian 13; Ubuntu 24.04, RHEL/Rocky 9 and Fedora packages are built on those systems but not tested). Windows 10 and 11. macOS, Apple silicon and Intel: experimental.

Raman activities and polarisabilities in ECCE-QM (#248)

• Static polarisability by finite field (six extra SCFs started from the field-free orbitals), for RHF, UHF, ROHF and all supported functionals. It is read into the polarisability property and drawn as an ellipsoid. Against ORCA 6.1.1 (H2O, NH3, CO, HF at HF and B3LYP/6-31G*): within 9e-4 bohr³ per tensor component.
• Raman activities and depolarisation ratios for run types Vibration and GeoVib, from a "Raman activities" option in Runtype Details. They appear in the vibration panel and the spectrum viewer's Raman pane. Against ORCA 6.1.1 (H2O, NH3, CH4 at HF and B3LYP/6-31G*): activities within 0.1 %, depolarisation ratios within 2e-4. A run with Raman takes about six to seven times as long as the frequency run alone; the Launcher's size warning takes this into account.
• More basis sets: 6-31G, 6-31+G*, 6-311G*, aug-cc-pVDZ and cc-pVTZ, besides STO-3G, 3-21G, 6-31G*, cc-pVDZ and def2-SVP. Against ORCA 6.1.1 (water and HCl, HF and B3LYP): within 6e-10 hartree at HF and 2e-6 at B3LYP.
• Faster frequency and Raman runs on several cores: the displaced geometries are computed side by side, as far as memory allows, with unchanged results.
• A new example calculation: ethanol, B3LYP/6-31G*, optimisation, frequencies and Raman activities, computed by ECCE-QM. Users who already have the examples get it with File › Open Example Calculations.

Builder

• Periodic codes (Quantum ESPRESSO): opening a calculation shows the Periodic Builder pane; a structure without a cell gets Create Lattice, not an invented cell (#300).
• Pane heights: the tool panes beside the Build pane can be resized, so they no longer stop the Build pane's edge (#293; not yet checked by dragging on Windows).

Look and help

• Start-up splash: a title card with the version while ECCE starts, on Linux, Windows and macOS.
• Message boxes follow the desktop's style: the question or problem as a bold first line, the explanation below it, the platform's button order (Cancel first on GNOME, the action first on Windows and macOS), and buttons named after their action ("Quit" rather than "OK").
• Login window: the current ECCE logo and name.
• Help › Report a Problem collects ECCE's diagnostics (version, system, the ends of ECCE's logs; no password files) into a zip file and offers to open its folder and the issue page, so the file can be attached to a new issue. It works on Windows too, where ecce --bug is not available.
• Example calculations have thumbnails in the Organizer.
• macOS: the application icon in Finder and the Dock is the ECCE icon, not a white page with the icon in a corner (#316).

Fixes from the 9.0.1 test round

• Builder: an empty structure opens ready to place the highlighted element (carbon); a structure with atoms opens in Select mode.
• Vibrations: atoms that barely move in a mode no longer show a full-size arrowhead as a disc, most visible in wireframe (#312). After an NWChem frequency-only run, the arrows are drawn on NWChem's own (rotated) geometry.
• ORCA: a job whose orca is the GNOME screen reader (installed on many Debian and Ubuntu desktops) stops and says so; Register Machines › Find also looks one folder deeper (/opt/orca/orca_6_1_1_.../orca).
• Verify: the findings pane opens at the top; a lowercase x dummy centre in an NWChem deck is accepted; in an ECCE-QM deck the geometry, constraints and end lines of a block are marked, not only the atom lines.
• Raman stays ticked when a calculation's code is changed between ORCA, Gaussian 16 and ECCE-QM.
• Linux desktops: scroll bars are always shown; on a Wayland session, typed text appears in name fields as it is typed (#311). The New Calculation name prompt no longer opens under a busy cursor.
• About shows the ECCE logo; the element selector's periodic-table icon is in three colours.

Importing

• ORCA: jobs with NumFreq or AnFreq are imported as frequency runs (they were taken for plain optimisations), and TightOpt-style keywords are recognised in any case.

macOS

• An Intel build on an Apple silicon Mac without Rosetta (or the reverse) says which file to install instead of failing without a message (#310). The installation notes say how to tell which .dmg a Mac needs.

Known issues

• Basis Set Tool on a 1024×600 screen: one check box is drawn slightly too short (#319).
• Quantum ESPRESSO and GROMACS are experimental and need extending; GROMACS does not yet handle periodic molecules (#262) or force-field folders (#260).
• The MO diagram is experimental; it can be incomplete for larger molecules.
• Undo of an edit that re-creates atoms drops the constraints on those atoms without a message.
• The Windows menu flicker on selection (#296) has not been checked since the change in 9.0.1.
• macOS: dragging in the Builder's Select mode does not rotate the molecule (#320); it does on Linux and Windows.

Packages

System	Files
Debian 13	ecce-client_9.1.0_amd64.deb, ecce-server_9.1.0_amd64.deb
Ubuntu 24.04	ecce-client_9.1.0_ubuntu24.04_amd64.deb, ecce-server_9.1.0_ubuntu24.04_amd64.deb
RHEL/Rocky 9	ecce-client-9.1.0-1.el9.x86_64.rpm, ecce-server-9.1.0-1.el9.x86_64.rpm
Fedora	ecce-client-9.1.0-1.fedora.x86_64.rpm, ecce-server-9.1.0-1.fedora.x86_64.rpm
macOS 11 or newer (experimental)	ECCE-9.1.0-arm64.dmg (Apple silicon), ECCE-9.1.0-x86_64.dmg (Intel)
Windows 10/11	ECCE-windows-9.1.0.msi (installer) or ECCE-windows-9.1.0.zip

Installation: Installing ECCE. Videos: Your first calculation with ECCE-QM, Your first ORCA calculation with ECCE.

ECCE 8.18.11

Bug fixes, backported from 9.x.

• NWChem MP2 and coupled-cluster inputs: RMP2, UMP2, RCCSD and RCCSD(T) calculations stopped with "Unrecognized Category in dictionary" when the input was generated; broken since 8.12.0. Fixed; NWChem 7.2.3 runs the generated RMP2, UMP2 (OH) and RCCSD(T) (water) inputs.
• NWChem constraints with a fixed atom: a fixed atom no longer makes bond, angle and torsion constraints disappear from the input without notice.
• NWChem frequency-only runs: the vibrations are drawn on NWChem's own geometry, so the displacement arrows start on the atoms.
• Importing calculations: an ORCA output without RKS/UKS in its keyword line (e.g. ! B3LYP def2-SVP Opt Freq) is imported with its theory (DFT, restricted or unrestricted from the multiplicity); NWChem outputs of an optimisation followed by frequencies and properties are imported with that run type.
• Organizer: closing the window a second time while the Quit dialog is open no longer crashes it.
• Viewer: atoms are no longer drawn with a green tint.

Packages, each built on the system it is for:

File	Built on	Install with
ecce_8.18.11_amd64.deb	Debian 13 (trixie)	sudo apt install ./ecce_8.18.11_amd64.deb
ecce_8.18.11_ubuntu24.04_amd64.deb	Ubuntu 24.04	sudo apt install ./ecce_8.18.11_ubuntu24.04_amd64.deb
ecce-8.18.11-1.x86_64.rpm	Rocky Linux 9	sudo dnf install epel-release && sudo dnf install ./ecce-8.18.11-1.x86_64.rpm

Debian 13 tested: the teaching calculation set passes on this release, and new tests cover the NWChem MP2/coupled-cluster inputs and the vibration geometry. The Organizer and viewer fixes were tested on 9.x; on 8.18.11 they are built but not tested by hand. The Ubuntu and RPM packages were built on their systems but not tested for this release. RHEL has no ActiveMQ package; see GETTING_STARTED: ActiveMQ on RHEL, Rocky and Fedora.

ECCE 9.0.1

ECCE 9.0.1, a bug-fix release of the 9 series. It was released without a manual test round; the regression set (tests/teaching) passed on Debian with direct and Slurm job submission. Please report problems as issues.

Platforms. Linux (Debian 13; Ubuntu 24.04, RHEL/Rocky 9 and Fedora packages are built on those systems but not tested). Windows 10 and 11. macOS, Apple silicon and Intel: experimental.

Geometry constraints and dummy atoms (#306, #309)

• Constraints are defined in the Builder, under Tools › Geometry Constraints… or from a right-click on selected atoms, at any run type. They are saved with the calculation. The Calculation Editor shows how many are defined and that only geometry optimisations use them; Verify says the same.
• Atom order is checked: the centre of an angle is the atom bonded to both others, and a torsion must be a bonded chain. Picks in the wrong order are reordered and shown (for example "Angle H2–N1–H3 (centre N1)"); atoms that are not bonded as required are added only after confirmation.
• NWChem: a fixed atom made NWChem ignore bond, angle and torsion constraints without a message. NWChem cannot combine the two; the input now makes NWChem stop with an error instead, and Verify reports the combination.
• Dummy atoms (X) attach at an open site like any atom (for NH3, on the C3 axis, 1.01 Å from N). For a saturated centre, Tools › Add Dummy Atom… places X at the centre of the selected atoms, or on the axis through the first picked atom at a given distance (methane: pick C, then three H). Codes that cannot use dummy atoms (Quantum ESPRESSO, GROMACS) refuse them with a message.
• ECCE-QM optimises with dummy atoms and geometry constraints. Constrained optimisations agree with NWChem to 2.5e-8 Eh and with ORCA to 3e-9 Eh.
• Help: a new page, Constraints and dummy atoms.

NWChem (#297)

• MP2 and coupled-cluster inputs generate again. Open-shell CC runs through TCE, and TCE energies are read.

Organizer and login

• Forgot password… in the login window, on this computer's own data server (#203). On a central server, the window names the command an administrator runs (ecce-dataserver-adduser --passwd NAME).
• Example calculations are imported into an "Examples" project at a user's first start (#302). An existing Examples project is not touched, and one that is deleted does not come back. File › Open Example Calculations still makes a fresh copy.
• Imported calculations: ORCA jobs with only a functional (! B3LYP) show DFT as their theory; NWChem jobs that optimise and then compute frequencies show GeoVib.
• MOPAC progress (#303): FORCE runs show the point reached, and the SCF is marked converged.
• Windows: selecting calculations redraws the menu bar only when a menu changes (#296; not yet checked on Windows).

Builder and Calculation Editor

• Ctrl+click adds to the selection, as Shift+click does.
• Ctrl+X, Ctrl+C, Ctrl+V and Ctrl+Z work in the 3-D view; in a text field they edit the text.
• The element selector opens below its button and has a periodic-table icon (#304).
• No black areas in the Calculation Editor while the Code Change question is open (#308).
• Verify knows the new charge, NBO and dummy-atom keywords for Gaussian 16, MOPAC and ORCA.

Known issues

• Undo of an edit that re-creates atoms drops the constraints on those atoms without a message.
• GROMACS (experimental) does not yet handle periodic molecules such as clay sheets (#262) or force-field folders (#260).
• The Build pane cannot be made taller than the other panes in its column allow (#293).
• The MO diagram is experimental; it can be incomplete for larger molecules.

Packages

System	Files
Debian 13	ecce-client_9.0.1_amd64.deb, ecce-server_9.0.1_amd64.deb
Ubuntu 24.04	ecce-client_9.0.1_ubuntu24.04_amd64.deb, ecce-server_9.0.1_ubuntu24.04_amd64.deb
RHEL/Rocky 9	ecce-client-9.0.1-1.el9.x86_64.rpm, ecce-server-9.0.1-1.el9.x86_64.rpm
Fedora	ecce-client-9.0.1-1.fedora.x86_64.rpm, ecce-server-9.0.1-1.fedora.x86_64.rpm
macOS 11 or newer (experimental)	ECCE-9.0.1-arm64.dmg (Apple silicon), ECCE-9.0.1-x86_64.dmg (Intel)
Windows 10/11	ECCE-windows-9.0.1.msi (installer) or ECCE-windows-9.0.1.zip

Installation: Installing ECCE. Videos: Your first calculation with ECCE-QM, Your first ORCA calculation with ECCE.

ECCE 9.0.0

ECCE 9.0.0, the first release of the 9 series. 8.18.x continues with bug fixes only. 9.x does not interoperate with 8.x; see Upgrading from 8.x. Please report problems as issues.

Platforms. Linux (Debian 13 tested; Ubuntu 24.04, RHEL/Rocky 9 and Fedora packages are built on those systems but not tested). Windows 10 (tested) and 11. macOS, Apple silicon and Intel: experimental, built but not tested for this release.

What 9.0 brings, compared with 8.18

• Runs on your own computer without a server: "Store data on this computer" keeps projects in a local folder; a central data server for a group or a class remains fully supported, with HTTPS and MQTT over TLS (ecce-remote-setup --tls).
• Windows and macOS clients, next to Linux.
• ECCE-QM, a built-in Hartree–Fock/DFT program that needs nothing else installed: energies, geometry optimisation, frequencies with IR intensities and thermochemistry, orbitals, Mulliken, Löwdin, CHELPG and Merz–Kollman charges. Checked against ORCA 6.1.1.
• Two packages, ecce-client and ecce-server; Mosquitto replaces ActiveMQ and Java.
• Jobs run without an interactive shell: commands run directly on this machine and over ssh elsewhere; job scripts are POSIX sh. A job is shown as killed only when you cancel it from ECCE. HTCondor is supported as a queue manager.
• Job progress in the Organizer: SCF, optimisation and frequency progress with plots, for ECCE-QM, ORCA, Gaussian, NWChem, MOPAC, Quantum ESPRESSO and GROMACS; a job out of contact is shown as "running?", not as failed.
• Results: MO composition; partial charges from every scheme the codes provide; thermochemistry and solvation terms; the spectrum viewer; ESP surfaces about 30 times faster, with a colour bar; the polarizability as an ellipsoid.
• The 3-D viewer on Coin3D, with accurate transparency, smoother atoms and per-pixel lighting; Jmol element colours by default.
• Register Machines as a tabbed editor with queue discovery and a job-script preview.
• An MO correlation diagram (experimental): for small molecules, from fragment orbitals; check it against the MO list.
• Help inside ECCE, including installing codes on Linux, Windows and macOS, and video tutorials.

Changes since 9.0.0-beta.2

Partial charges (#272)

• Gaussian 16: Theory Details requests Hirshfeld (with CM5) and ESP-fitted charges (Merz–Kollman or CHelpG) together with NBO, in one Pop= keyword; AIM (Bader) charges are read.
• ORCA: Runtype Details requests Hirshfeld, MBIS and NBO (natural) charges besides CHELPG; Mulliken and Löwdin come with every job.
• ECCE-QM: Löwdin, CHELPG and Merz–Kollman charges. Compared with ORCA on H2O, NH3, CO and HF (HF and B3LYP/6-31G*): Löwdin within 0.00001 e, CHELPG within 0.005 e.
• NWChem and MOPAC: ESP-fitted charges from a tick box in Theory Details (NWChem's esp module, MOPAC's ESP keyword).
• NBO: Gaussian 16's Theory Details chooses NBO 7 or NBO 6 (G16 C.01 and later use NBO 7).

ECCE-QM

• Faster: integral screening and a pruned DFT grid make DFT runs 2 to 3.4 times faster (caffeine B3LYP/6-31G* energy: 188 s → 54 s); results unchanged to 3e-9 Eh and 0.00 cm⁻¹.
• The MO diagram is offered by default for ECCE-QM calculations (Preferences › Molecular orbitals turns it off).
• Help: an ECCE-QM page, and every input keyword documented.

Organizer and Launcher

• A finished job keeps its Progress plots, with the outcome below them (#284).
• Ctrl+click adds a calculation to the selection (#290).
• "Local data" cannot be cut, renamed or deleted; deleting it crashed ECCE (#288).
• Memory Limit and Scratch Space show their unit in the Launcher (#289).
• No crash on exit when the Organizer's close button is pressed twice (#291).

Viewer and Builder

• A window tiled to half the screen keeps its size instead of hopping (#275).
• MO panel with an ESP or density surface: the table keeps its place (#285).
• Element tool: a click adds atoms with the current element; the ▾ next to it, or a right-click, opens the periodic table below the button (#286).
• MO diagram: for C2 and N2 the 3σg level is linked to both 2s and 2p (s–p mixing, #287).
• No GTK size warning when opening MD Optimize.
• Memory errors fixed in the viewer's surface nodes and in counting basis functions for very high angular momentum.

New

• Example calculations: File › Open Example Calculations imports four finished calculations into a new project: water with ECCE-QM, benzene with ORCA (including NBO), ammonia with MOPAC and methane with NWChem.
• Dummy atoms (#298): the Builder's dummy atom X has no electrons and needs no basis set. NWChem and ORCA write it in their own syntax (X, DA) and keep constraints that refer to it; Gaussian 16 runs with dummy atoms and renumbers constraints around them (a constraint that names the dummy itself is not supported and Verify warns); MOPAC writes XX; ECCE-QM refuses dummy atoms with a message.
• ORCA geometry constraints (fixed atoms, bonds, angles, torsions) are now written to the input; they were ignored before.
• MOPAC outputs can be imported.
• A Ligands folder in the Structure Library: PPh3, PMe3, CO, CN⁻, NH3, H2O, pyridine, bipyridine, phenanthroline, ethylenediamine, acac⁻, Cp⁻ and oxalate, each attaching to a metal at its donor atom.
• Progress for older calculations: a finished calculation without a Progress record gets one, built once from its stored output.
• First start with a server on this computer: when "Connect to a server" uses this computer's own data server and no account exists, the login window offers to create it (#203).
• Details dialogs in C++ (preview): ECCE-QM's Theory Details as a native dialog, used only with ECCE_NATIVE_DIALOGS=1; the Python dialog remains the default.

Builder and Calculation Editor

• Save is enabled as soon as the structure changes, and Ctrl+S, Ctrl+N, Ctrl+O, Ctrl+W and the selection shortcuts work while the 3-D view has the focus.
• The Geometry Constraints dialog shows every column of its tables.
• The Open structures pane is only as tall as its list; the empty "Unnamed1" structure no longer appears next to a calculation's structure.
• Verify knows every ECCE-QM input keyword.

Preferences

• An Advanced tab with switches for testing and troubleshooting (C++ Details dialogs, per-pixel lighting, progress records for older calculations, diagnostic logs), for systems where ECCE is not started from a terminal (#307).

Windows

• Importing calculations works (including File › Open Example Calculations): the importer looked the computer up under its host name, while Windows registers it as localhost.
• The Launcher shows its units (GB, MB) (#289).
• The Start menu entry and the taskbar show the current ECCE icon (#292).
• Selecting calculations in the project table no longer redraws the whole window (#296).
• Choosing HF in the Calculation Editor no longer leaves a second row of buttons (#294).
• The MO diagram finds its symmetry operations reliably (#295).

Administrators

• ECCE_HIDE_MO_DIAGRAM yes in siteconfig/site_runtime hides the MO diagram for every code on an installation (#280).

Help

• Running codes on Linux: NWChem, MOPAC, GROMACS, Quantum ESPRESSO and CP2K from the distribution; ORCA from FACCTS (https://www.faccts.de/orca/; Debian's orca package is a screen reader); Gaussian; NBO.

Known issues

• GROMACS (experimental) does not yet handle periodic molecules such as clay sheets (#262) or force-field folders (#260).
• The Build pane cannot be made taller than the other panes in its column allow (#293).
• The MO diagram is experimental; it can be incomplete for larger molecules.

Packages

System	Files
Debian 13	ecce-client_9.0.0_amd64.deb, ecce-server_9.0.0_amd64.deb
Ubuntu 24.04	ecce-client_9.0.0_ubuntu24.04_amd64.deb, ecce-server_9.0.0_ubuntu24.04_amd64.deb
RHEL/Rocky 9	ecce-client-9.0.0-1.el9.x86_64.rpm, ecce-server-9.0.0-1.el9.x86_64.rpm
Fedora	ecce-client-9.0.0-1.fedora.x86_64.rpm, ecce-server-9.0.0-1.fedora.x86_64.rpm
macOS 11 or newer (experimental)	ECCE-9.0.0-arm64.dmg (Apple silicon), ECCE-9.0.0-x86_64.dmg (Intel)
Windows 10/11	ECCE-windows-9.0.0.msi (installer) or ECCE-windows-9.0.0.zip

Installation: Installing ECCE. Videos: Your first calculation with ECCE-QM, Your first ORCA calculation with ECCE.

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.

ECCE 9.0.0-beta.1

A preview of ECCE 9.0, for testing. Use 8.18.10 for production work. The first beta: bug fixes for 9.0.0-alpha.10 in the start window, and new help pages. Please report problems as issues.

"Store data on this computer" works on Linux. In alpha.10, choosing it in the start window failed with "ECCE could not save this choice" for anyone who started ecce without extra settings.

Connecting to a server from the start window.

• The address is filled in: the last server you used, or this computer (localhost) when the server package is installed. You can type over it.
• This computer's own server: with both the client and the server packages installed, choosing "Connect to a server" with this computer's address and pressing Continue uses your own data server on this computer and goes straight into ECCE. Before, localhost was accepted but the next start ended with "broker localhost:8088: Connection refused", or silently when started from the desktop. If this computer runs a central server for other users, ECCE connects to that instead.
• Other servers are checked before they are accepted: both the data server and its message broker must answer. If either does not, the window says so and stays open, and nothing is changed.
• New description: "Your calculations are kept on an ECCE server. Enter its address; this computer's own server is filled in if it has one."

Preferences. With "Keep calculations in a folder on this computer" unchecked, the folder field and its Change... button are greyed out.

Help.

• New page "Running codes on Windows": MOPAC and ORCA, and Microsoft MPI for ORCA on more than one core. Install the MPI runtime, then restart ECCE.
• "Looking at a file" is now two pages: "Importing a structure" and "Importing a calculation".

Known issues. Fixed ones are marked with where the fix is.

• Choosing "Store data on this computer" still shows the data server's login window for an account that already used its own data server, and that login window offers "Use this computer instead", the same question a second time. Fixed after 9.0.0-beta.1 (next release). Here: start with ecce --local.
• The Organizer's tree once showed a user folder without its calculations, although the table listed them; the next start was fine (#263).
• Windows:
  • selecting a calculation in the Organizer redraws the tree, the summary and the menus visibly (#254);
  • opening the viewer, or changing property, draws its panels over the 3-D view for a moment (#255);
  • some prompts (e.g. Rerun) briefly bring the window behind ECCE to the front (#256);
  • the installer is slow (#257);
  • the apps are not DPI-aware, so at 150 % or 200 % display scale they look blurred.
• After Mulliken Charges, the next property shows half-restored, pale atom colours for about 2 s (#258), on Linux and Windows.
• MOs of some calculations made with 8.x (NWChem, 6-31G*) are refused with "the output has 22 basis functions, but the basis set ECCE has … has 17": ECCE loses the polarisation functions when reading the stored basis set (#265).
• The dipole moment arrow can be drawn much longer than expected (#266).
• GROMACS (experimental):
  • a topology that includes other files, such as a force-field folder, cannot be run (#260);
  • periodic molecules cannot be set (#262);
  • the MD Optimize editor crashed once on a study with a large preprocessed topology; not reproduced.
  • A preprocessed topology (gmx grompp -pp) works.
• macOS: ORCA needs macOS 12.3 or later.
• ECCE-QM: no geometry optimisation or frequencies yet (#248).

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

File	For	Install
ecce-client_9.0.0.beta.1_amd64.deb, ecce-server_…	Debian 13 (trixie)	sudo apt install ./ecce-client_9.0.0.beta.1_amd64.deb ./ecce-server_9.0.0.beta.1_amd64.deb
ecce-client_9.0.0.beta.1_ubuntu24.04_amd64.deb, ecce-server_…	Ubuntu 24.04	as above
ecce-client-9.0.0.beta.1-1.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.1-1.fedora.x86_64.rpm, ecce-server-…	Fedora	sudo dnf install ./ecce-*.fedora.x86_64.rpm
ECCE-9.0.0-beta.1-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.1-x86_64.dmg	macOS 10.15+, Intel	as above
ECCE-windows-9.0.0-beta.1.msi	Windows 10/11, 64-bit	double-click; SmartScreen: More info > Run anyway
ECCE-windows-9.0.0-beta.1.zip	Windows 10/11, 64-bit	unpack, run ecce.cmd

What was tested: the teaching calculation set passes on Debian 13; the start-window tests (23 checks, 13 window cases) pass; 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.