- Welcome Message
Dear Users,
The ORCA Forum is undergoing a major renewal and technical upgrade.
As a result, the system is expected to be unavailable on July 21 and July 22, 2026. A full system downtime is anticipated during this period.
This maintenance is necessary to improve stability, security, and overall performance.
We appreciate your understanding and apologize for any inconvenience caused.
Thank you.
Your ORCA Forum Team
Sehr geehrte Damen und Herren,
Das ORCA Forum erhält eine umfassende Erneuerung und technische Aktualisierung.
Daher wird das System voraussichtlich am 21.07.2026 und 22.07.2026 nicht verfügbar sein. Während dieses Zeitraums ist mit einer vollständigen Downtime zu rechnen.
Diese Maßnahme dient der Verbesserung von Stabilität, Sicherheit und Leistung.
Wir bitten um Ihr Verständnis und entschuldigen uns für eventuelle Unannehmlichkeiten.
Vielen Dank.
Ihr ORCA Forum-Team
Excerpt of new features
- Extended support for magnetic property calculations at high-level ab initio methods
- Auto fragmentation: fully automated fragmentation algorithm
- Analytical computation of Raman intensities
- Simplified multiscale setup: automated generation of of QM and active region
- RESP charges: restrained electrostatic potential charges
- Updates on GOAT and DOCKER
- Electrostatic potentials: automatic ESPs via orca_plot
For a more detailed list of changes, please enter the forum and have a look at the ORCA 6.1.0 release notes
Excerpt of new features
- SCF and Single Reference
- LeanSCF: reduced memory, more robust convergence
- Electric field optimizations
- General ROHF implementation (SCF/Gradient) with all approximations
- General CSF ROHF
- New density functionals
- Delta-SCF
- UHF STEOM-CCSD
- UHF-IP-EOM-CCSD
- UHF-EA-EOM-CCSD
- Regularized OOMP2
- Solvation in OOMP2
- MixGuess to converge to biradicaloid open shell singlet type broken symmetry solutions
- Approximate Spin Projection Method for broken symmetry calculations (SCF/Gradient)
- Multi Reference
- TRAH, AVAS, MCRPA
- Linear response CASSCF
- Vastly improved Recursive CI coupling coefficient generation
- Automatic Code generation
- MPn
- CCSD(T) gradients
- CCSDT
- Relativity
- X2C
- New and consistent DKH infrastructure
- Solvation & Embedding
- Explicit Solvator
- DLPNO-CCSD(T) PTES Approach
- SMD analytical Hessian
- Dynamically adjusted radii: DRACO
- Improved surface grids
- Interface to openCOSMO-RS
- Molecule Docker
- FMM implementation for embedding
- CIM implementation works with DLPNO-CC, DLPNO-MP2
- Optimization
- GOAT global optimizer and conformer generator
- More robust optimizer (fewer cycles, fewer cases with negative frequencies)
- Basis set limit extrapolated optimizations through compound scripts
- Extrapolation with counterpoise correction through compound scripts
- Hessian
- Group parallelization
- Performance improvements
- Excited States
- Analytical gradient for meta-GGA functionals
- New Spectroscopic Properties
- VCD implementation at the SCF level
- MCD with vibronic structure
- General spin ROCIS
- Higher order moments and exact field matter coupling
- Spin rotation constants
- Misc Properties
- Local dipole moments and polarizabilities
- Frequency dependent electric properties
- VPT2 enhancements
- Restructured NMR simulation program orca_nmrspectrum
- MBIS charges
- Workflow & Interfacing
- Property file: Machine readable, Human readable summary of ORCA run
- Compound: vastly improved Syntax, features, optimizations, ...
- orca_2json : generate integrals, property file, run backwards to get MOs into ORCA
- Citation tool for helping find the right references
For a more detailed list of changes, please enter the forum and have a look at the ORCA 6.0.0 release notes
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- Totals
Total posts 54996
Total topics 12251
Total Announcements: 25
Total Stickies: 8
Total Attachments: 5236
Topics per day: 2
Posts per day: 11
Users per day: 22
Topics per user: 0
Posts per user: 1
Posts per topic: 4
Total members 108387
Our newest member Kea1810
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