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ECCE 9.2.1

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@ohlincha ohlincha released this 16 Oct 16:01
· 896 commits to main since this release
v9.2.1
eac72d3

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.

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