Szczepanik Research Group

Department of Theoretical Chemistry
Faculty of Chemistry, Jagiellonian University
Gronostajowa 2, 30-387 Krakow, Poland
Tel: (+48) 12 686 23 90
E-mail: dariusz.szczepanik@uj.edu.pl

◼ Download

The runEDDB program is available free of charge as precompiled binaries for Linux, Windows, and macOS. Choose your platform below to download the latest release. See the Installation section further down this page for setup instructions.

◼ Installation

Each platform package contains the runEDDB executable, an automatic installer (install.sh on Linux / macOS, install.bat on Windows), and the third-party attribution and license files (THIRD-PARTY-LICENSES.txt together with the verbatim LGPL-3.0, GPL-3.0 and Apache-2.0 texts covering the bundled GFN2-xTB / DFT-D4 components). The installer copies runEDDB to a permanent ~/runEDDB/ folder and adds it to your PATH — no administrator privileges required. To update later, just download the new release and re-run the installer.

Linux

1. Unzip runEDDB_linux_x86_64.zip (from your file manager or via unzip runEDDB_linux_x86_64.zip).
2. Enter the folder and run the installer: cd runEDDB_linux_x86_64 && bash install.sh.
3. Open a new terminal window (or run source ~/.bashrc in the current one).
4. Verify: runEDDB --help.

Windows

1. Right-click runEDDB_windows_x86_64.zip → Extract All… → Extract.
2. Open the extracted folder and double-click install.bat.
3. Open a new PowerShell or CMD window (press Win+R, type powershell, Enter).
4. Verify: runEDDB --help.

macOS

1. On Macs with Apple Silicon (M1-5) — download the arm64 package. On an older Intel Mac, download the x86_64 package instead.
2. Double-click the downloaded zip (runEDDB_macos_arm64.zip or runEDDB_macos_x86_64.zip) to extract.
3. In Terminal (Cmd+Space → type Terminal), enter the extracted folder and run the installer, e.g. cd ~/Downloads/runEDDB_macos_arm64 && bash install.sh (use runEDDB_macos_x86_64 for the Intel build). The installer automatically removes the macOS quarantine flag.
4. Open a new Terminal window (or run source ~/.zshrc).
5. Verify: runEDDB --help.

◼ Changelog

Compilation 2026-Jun-04 (current)

• Added --output-d{ed,eddb,edlb,bdf} options: differential maps (ΔED / ΔEDDB / ΔEDLB / ΔBDF) against a reference cube.
• Added --output-moa option: the ED / EDLB / EDDB populations in the MO resolution.
• Added new geometry input formats: MDL Molfile (.mol / .sdf), Tripos MOL2 (.mol2) and Protein Data Bank (.pdb).
• Added --xyz-frame option: pick a structure from a multi-frame .xyz / .sdf / .mol2 / .pdb trajectory.
• Added --xyz-center and --xyz-translate options to recenter or rigidly translate the input geometry.
• Added --xyz-charge and --xyz-mult options to override charge and multiplicity for geometry inputs.

Compilation 2026-Jun-01

• Added native spGFN2-xTB engine: electron-delocalization (EDDB/BDF) maps straight from a plain .xyz geometry (e.g. X-ray).
• Added --xtb-etemp/conv/maxiter/noaes/nospin options to control Self-Consistent Charge (SCC) convergence.
• Added --output-xtb option to export the converged spGFN2-xTB wavefunction to a Gaussian .fchk file (for visualization).
• Added new diradical / multireference diagnostics to --output-no option.
• Fixed --output-ao consistency with --auto-pi and --select-nobd options.

Compilation 2026-May-21

• Added --output-no option: exports natural orbitals (NOs) of the spinless 1-electron density to a Gaussian .fchk file.
• Added Cor / Val / Ryd breakdown of each NO printed alongside the NO occupations.
• Added simple multireference-character diagnostics (Mayer, Head-Gordon, Yamaguchi) under the NO table.
• All FCHK exports now embed orbital occupations so Avogadro2 displays them directly in the orbital-energy column.
• Fixed --auto-pi for topologically differentiated π-conjugated systems.

Compilation 2026-May-11

• Added Turbomole (HF/KS) and GAMESS-US (HF/KS, post-HF) support.
• Added native ECP support across every parser .
• Fixed NAO principal-quantum-number labelling.
• Added AO overlap normalization sanity check runs in every parser.
• Improved autodetection of π-NOBDs (--auto-pi option).
• Fixed per-primitive normalization bug for cc-pVnZ (n=6-8).
• Fixed EDDB_F and EDDB_P summary.

Compilation 2026-May-01

• Reads Gaussian .fchk / .fch, ORCA .json, and Multiwfn / ORCA / PySCF .molden directly — NBO7 is no longer required.
• In-house NAO driver — improved and parallelized for multi-core machines; numerically matches NBO7 to sub-percent.
• Post-HF correlated densities (MP2, CCSD, CCSD(T), CASSCF, CI) are auto-detected and used in the analysis.
• Default analysis basis switched to NVB (valence only); NMB and full NAO remain available.
• New --basis VALUE (or -b) flag replaces the legacy --nao / --nmb / --nvb triplet (case-insensitive).
• Redesigned --cube-size N: the sign and zero of N encode four modes — scope-aware grid, full-molecule grid, skip cubes, or clone exact grid from a reference .cube file.
• Cube clone mode (-c 0 ref.cube) makes differential cube maps trivial — e.g. EDDB(method A) − EDDB(method B).
• Three-tier verbosity: default (stage messages + atomic table + summary), true-quiet -q (banner + summary only), verbose -v (all three tables + detail blocks).
• Removed: --cube-full (use -c -N instead).
• Tutorial and Manual rewritten for the new pipeline; C₇H₇FeCl walkthrough now uses an ORCA .molden input.

Compilation 2026-Apr-11

• Reads NBO7 .49 archives (the only input format).
• NMB (Natural Minimal Basis) as the default analysis subset; full NAO available.
• EDDB / EDLB / BDF / ED density export to Gaussian .cube files.
• NOBD orbitals and NAOs export to Gaussian .fchk files.
• Global / Fragment / Pathway analysis scopes (-g / -f / -p).
• Automatic π-NOBD selection (--auto-pi) and manual NOBD dissection (--select-nobd).
• Cyclic Delocalization Index (CDI) printed automatically in pathway mode.
• Tunable Wiberg bond-order threshold (--wbo-thresh).
• Multi-core parallel cube evaluation (--ncores).
• Linux, Windows, and macOS binaries.

◼ Capability & pipeline map