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New ORCA Release: ORCA 4.1.2

A minor bugfix release mainly concerning calculations running across multiple nodes

New ORCA Release: ORCA 4.1.1

A follow-up release fixing bugs that became known since the release of ORCA 4.1.0

ORCA Release: ORCA 4.1.0

  1. SCF/DFT
    • B97M-V, wB97M-V, wB97X-V plus various D3 variants of B97 functionals
    • Simple input keywords for DSD-BLYP, DSD-PBEP86, and DSD-PBEB95
    • CPCM analytic Hessian
    • DLPNO-double hybrid DFT including gradient
    • SymRelax option in %method
  2. Coupled cluster
    • Iterative solution of the full (T) equations for DLPNO-CCSD(T)
    • Open shell DLPNO-CCSD density and spin density matrices
    • Full DLPNO-MP2 gradient
    • CIM (Cluster in molecules) Implementation with MP2, CCSD(T), DLPNO-MP2 and DLPNO-CCSD(T)
    • IP and EA coupled cluster methods and their DLPNO variants
    • STEOM-CCSD for open shells
    • SOC between bt-PNO-STEOM and STEOM states
    • Improved Multilevel implementation including multilevel DLPNO-IP
    • F12-Triples scaling for RHF canonical CCSD(T) based on the CCSD/ CCSD-F12 ratio
  3. Multireference
    • New CASSCF SuperCIPT converger is reliable and efficient.
    • New options for final orbitals to find partner orbitals for the chosen active space e.g. bonding / anti-bonding partners. 
    • MC-RPA (Multiconfigurational random phase approximation)
      ◦ AO driven integral direct for calculations on larger molecules
      ◦ Fock matrix -> conventional, direct, RIJ/COSX
      ◦ MPI parallel
      ◦ NTOs for visualizing transitions
    • Checking stability of state specific CASSCF wave functions by orca_mcrpa
    • Dynamic correlation dressed (DCD-CAS) method with inclusion of relativistic effects (SOC, spin-spin, magnetic fields)
    • CASSCF RIJCOSX allows two separate auxiliary basis sets
    • CASCI/NEVPT2 protocol for XAS and RIXS
  4. Optimization
    • Nudge elastic band method to locate transition states
    • Enabled 3-dimensional relaxed potential energy surface scan
    • Improvement of redundandant internal coordinate generation
    • Faster and more smooth convergence for 3-dimensional systems and embedded cluster models
    • Intrinsic reaction coordinate (IRC) following
    • Swart model Hessian (good for weak interactions)
  5. Molecular Dynamics
    • MD simulations can now use Cartesian, distance, angle, and dihedral angle constraints.
    • The MD module now features cells of several geometries (cube, orthorhombic, parallelepiped, sphere, ellipsoid), which can help to keep the system inside of a well-defined volume.
    • The cells can be defined as elastic, such that their size adapts to the system. This enables to run simulations under constant pressure.
    • Ability to define regions (subsets of atoms) enables applications such as thermostating different parts of the system to different temperatures (cold solute in hot solvent, temperature gradients, ...)
    • Trajectories can now be written in XYZ and PDF file format.
    • A restart file is written in every simulation step. Simulations can be restarted to seamlessly continue.
    • The energy drift of the simulation is now displayed in every step.
    • The MD module now works with a broader range of methods (semiempirics, ECPs, QM/MM).
    • Fixed a bug in the time integration of the equations of motion which compromised energy conservation.
  6. Spectroscopic properties
    • orca_pnmr module tool to calculate paramagnetic NMR spectra
    • NMR chemical shifts with RI-MP2 and double hybrid DFT including GIAO’s, spin-component scaling and CPCM
    • NMR Spin-Spin coupling in calculations with DFT/HF
    • NMR wth ZORA
    • Maximoff-Scuseria correction for the kinetic energy density in GIAO-based calculations with meta-GGA functionals
    • Exact and gauge invariant transition moments and approximate decomposition into dipole, quadrupole etc terms in all modules.
    • PNO-ROCIS method for more efficient X-ray absorption calculations
    • IP-ROCISD for high spin ROHF references
    • TD-DFT:
      • Transient spectra (excited state absorption) for CIS/TDA
      • Triplet gradients (with RIJ, COSX and all) for all cases.
      • Spin orbit coupling (including CPCM) and gradients
      • Root following scheme for optimization
      • Slow term to correct energy of relaxed excited state
      • Full TD-DFT with double hybrids
    • ESD module to calculate spectroscopic properties
      • Vibrationally resolved absorption spectra including Duschinsky rotation and/or vibronic coupling.
      • Fluorescence and Phosphorescence rates with same options.
      • Resonance Raman spectra with the same options
      • works with CIS/TDDFT, ROCIS, CASSCF and EOM/STEOM.
      • Seven different schemes for obtaining an excited state PES and five different choices of coordinate systems
  7. Analysis tools:
    • Open Shell LED
    • Dispersion interaction Density plots
    • LED for DLPNO-MP2
    • LED for the frozen state
    • Update of AIM interface
    • NBO 7 compatibility (i4)
  8. Miscellaneous
    • Compound method (Infrastructure, plus W2.2, W1, G2(MP2), G2(MP2-SVP), G2(MP2-SV) methods)
    • Property file (additional properties, plus new infrastructure)
    • Decomposition of correlation energy for canonical RHF CCSD energies to singlet - triple pairs
    • Additional EP2 extrapolation schemes using RI-MP2 and DLPNO-MP2 methods as cheap methods (request from forum)
    • Lanthanide new def2 basis sets
    • def2-XVP/C auxiliary basis sets for Ce-Lu by Chmela and Harding.
    • Robust Second order optimizer for localized orbitals
    • Added a few basis sets.

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