ORCA 4.2.0 Released！ - 计算化学公社

New ORCA Release: ORCA 4.2.0

Local correlation
- Iterative (T) for open shells
- Multi-level scheme for open shell systems (all PNO accuracy levels)
- DLPNO-STEOM-CCSD for closed shells
- DLPNO-CCSD(T)-F12 for open shells
- Automatic fragmentation in LED analysis
- RIJCOSX-LED implementation
- HF-LD method for efficient dispersion energy calculations
Multi-Reference
- FIC-CASPT2 implementation including level shift and IP/EA shift.
- FIC-NEVPT2 unrelaxed densities and natural orbitals.
- CIPSI/ICE improvements. Can be run now with configurations, individual determinants or CSFs (experimental)
- FIC-ACPF/AQCC: variants of the FIC-MRCI ansatz
- Efficient linear response CASSCF
- Reduced memory requirements in MRCI and CIPSI/ICE
Spectroscopy
- GIAO EPR calculations (one issue with the SOMF operator still remaining)
- Improvements to ESD module for fluorescence, phosphorescence, bandshape, lifetime and resonance Raman calculations
- ESD now includes also the prediction of the Intersystem Crossing non-radiative rates
- Hyperfine couplings for CASSCF calculations (but not as response)
Excited states
- Spin-orbit coupling in TD-DFT
- MECP optimization for TD-DFT
- Conical Intersection Optimization
- Range-separated double-hybrids (ωB2PLYP, ωB2GPPLYP) for TDDFT
- Numerical and Hellmann-Feynman NACMEs using TD-DFT/CIS
- DLPNO-STEOM-CCSD for closed shells (also see 'Local correlation')
Solvation
- CPCM Gaussian Charge Scheme with the scaled-vdW surface and the Solvent Excluded Surface (SES). Available for single point energy calculations and geometry optimizations using the analytical gradient.
SCF/optimizer/semi-empirics/infrastructure etc.
- Nudge elastic band (NEB) transition states improvements (also works with xTB for initial path)
- Improved compound method scripting language for workflow improvements
- Improved ASCII property file
- Libxc interface allows a far wider range of density functionals to be used
- Interfaced with Grimme’s GFN-xTB and GFN2-xTB
- Improvement of IRC algorithm
- Cartesian minimization (L-OPT) for systems with 100.000s of atoms, Minimization of specific elements (incl. H) only, fragment specific optimization treatment (relax all, relax hydrogens, rigid fragment, fixed fragments)
QM/MM and MM
- First release with ORCA-native MM and QM/MM implementation
- Automated conversion from NAMD’s CHARMM format
- Automated generation of simple force-field for non-standard molecules
- Simple definition of active and QM regions
- Automated inclusion and placement of link-atoms
- Automated charge-shifts to prevent over-polarization
- MM and QM/MM work with all kinds of optimizations, NEB / NEB-TS methods, frequency analysis
- Option for rigid MM water (TIP3P) in MD simulation and optimization
Molecular Dynamics
- Added a Cartesian minimization command to the MD module, based on L-BFGS and simulated annealing. Works for large systems (> 10'000 atoms) and also with constraints. Offers a flag to only optimize hydrogen atom positions (for crystal structure refinement).
- The MD module can now write trajectories in DCD file format (in addition to the already implemented XYZ and PDB formats).
- The thermostat is now able to apply temperature ramps during simulation runs.
- Added more flexibility to region definition (can now add/remove atoms to/from existing regions).
- Added two new constraint types which keep centers of mass fixed or keep complete molecules rigid.
- Ability to store the GBW file every n-th step during MD runs (e.g. for plotting orbitals along the trajectory).
- Can now set limit for maximum displacement of any atom in a MD step, which can stabilize dynamics with poor initial structures. Runs can be cleanly aborted by "touch EXIT".
- Better handling/reporting of non-converged SCF during MD runs.
- Fixed an issue which slowed down molecular dynamics after many steps.
- Stefan Grimme's xTB method can now be used in the MD module, allowing fast simulations of large systems.
Miscellaneous
- Compute thermochemical corrections at different temperatures without recomputing the Hessian
- Fragments can now be defined in the geom block as simple lists
- Simpler input format for definition of atom lists and fragments, in particular useful for large atom lists
- basename.trj files are now called basename_trj.xyz