ORCA 6 Changes

ORCA 6.0 Highlights

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 MP2

  • Regularized OOMP2

  • Solvation in OOMP2

  • Improved stability analysis featuring all approximations, solvation etc

  • 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

  • DLPNO-CCSD(T) PTES Approach

  • SMD analytical Hessian

  • Dynamically adjusted radii: DRACO

  • Improved surface grids

  • Interface to openCOSMO-RS

  • Explicit Solvator

  • Molecule Docker

  • FMM implementation for embedding

  • CIM implementation works with DLPNO-CC, DLPNO-MP2

Optimization

  • More robust optimizer (fewer cycles, fewer cases with negative frequencies)

  • GOAT global optimizer and conformer generator

  • 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 detailed change log of ORCA 6.0, please see the detailed change log