- Welcome Message
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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