Macs in Chemistry

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ORCA 2.9 version available


ORCA is a modern electronic structure program package has been updated


New Features
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1) The parallelization of the program is now completed. All modules, including MRCI, are now parallel. Parallel performance has been improved in numerous cases. 

2) A new module for performing efficient spin adpted single excitation configuration interaction calculations for open shell systems (ROCIS). This is particularly powerful for the calculation of transition metal L-edge X-ray absorption spectra. It is parallelized

3) A new module performing molecular dynamics calculations with ORCA. Also available for methods that only feature numerical gradients. 

4) MDCI module:
• Orbital optimized coupled cluster version for RHF and UHF (also parallelized)
• Brückner coupled cluster (including triples) for RHF and UHF
• SEIO functional for orbital invariant, stationary coupled pair calculations
• Open shell LPNO-CEPA,QCISD and CCSD methods
• Parameterized CCSD (pCCSD) in canonical and LPNO versions (RHF and UHF)

5) CASSCF:
• Relativistic CASSCF for the variational treatment of spin orbit coupling. Also uses symmetry.
• Projection SOC states on spin-free states possible
• Kramers restricted RELCAS
• Numerous improvements in NEVPT2 (COSMO, Trajectories and scans, Direct-RI modeless storage)
• Improved convergence and convergence aids (... but we are still working on this)
• Spin-Spin coupling in QDPT CASSCF/NEVPT2 for magnetic properties
• Determinant based full CI program added for the CI step

6) MRCI
• Fully parallelized including the QDPT procedure for magnetic properties

7) General/Misc. improvements
• VDW10. Latest dispersion correction from the group of Grimme
• Nonlocal DFT-NL for incorporation of dispersion in DFT
• PW6 B95, PWP B95, RI-PWP B95 functionals
• Rappoport/Furche optimized basis sets for properties
• Basis set extrapolation now works also with def2 basis sets
• Densities for interactive orca_plot
• Differences and transition densities in orca_plot
• Natural orbitals for unrelaxed MP2 density
• SOS-MP2, SOS-RI-MP2, SOS-OO-RI-MP2 energies + gradients
• DKH picture change for g-tensors
• Overlap fitted RIJCOSX procedure leads to further speedups and improvements in accuracy
• Libint2 for more efficient integral evaluation (uses contraction)
• Parallelization of point charge correction for QM/MM
• Interface to the MRCC program by Mihály Kállay



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