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ORCA 6.0.1 has been released!

Nov 5th, 2024


ORCA 6.0 has been released!

July 25th and 26th, 2024


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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