ORCA - Capabilities

For a complete list of ORCA's capabilities, see our current reference manual.

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