From owner-chemistry@ccl.net Fri Jul 2 09:10:00 2021 From: "Frank Neese neese[*]kofo.mpg.de" To: CCL Subject: CCL:G: ORCA 5.0 has been released Message-Id: <-54424-210702051308-4646-xo11xK75a4TCOTV3/d7q7A-,-server.ccl.net> X-Original-From: "Frank Neese" Date: Fri, 2 Jul 2021 05:13:03 -0400 Sent to CCL by: "Frank Neese" [neese(0)kofo.mpg.de] Dear CCL'ers, The ORCA development team is extremely happy and very proud to announce that ORCA 5.0 has now been released to the public. It is available now for download at our website (https://orcaforum.kofo.mpg.de/app.php/portal) ORCA is an efficient and versatile general purpose quantum chemistry package with special emphasis of wavefunction techniques, multi reference methods, spectroscopy and open shell transition metals. However, it is also an efficient and user friendly program to perform all of the mainstream tasks in computational chemistry routine applications. It has been developed since 1999. The main development site is the Max Planck Institute fr Kohlenforschung in Muelheim an der Ruhr / Germany but features numerous contributions from our collaborators world-wide that we greatly appreciate. ORCA 5.0 is not just an update to the program. Even if much of the output will look very similar, ORCA 5.0 is pretty much a new program. We have spent major efforts in redesigning and streamlining the core engine of the program. In fact, in designing the new engine, we have deeply re-thought the conceptual basis for quantum chemical program development for the next decades to come. The result is a program that is much leaner, much more efficient and much fitter for future extensions in an ever shifting hardware landscape. The full transition to our final vision of a modern quantum chemical program suite will likely be completed with ORCA 6, to be released in 2022. However, the improvements made in ORCA 5.0 are so numerous and so vast that we felt that now is the appropriate moment to share our work with the general public. Creating ORCA 5.0 was a tremendous team effort that happened during a very active and lively lockdown year 2020. Everybody involved gave it all that they had and today we are proud and happy to present the result to you. As always, I wanted to point out that we are happy to provide ORCA for free to academic researchers and this stays so long term has been ensured. The only thing we ask in return is to fairly cite our original development papers, not only the generic ORCA paper. We are not asking for citations that dont fit, but we would be very happy, if you would show your appreciation of our work by citing the method papers for those methods that were used in your study. It helps us tremendously carrying on. Best wishes, Frank Neese on behalf of the ORCA development team Here is a summary of the new features SCF and infrastructure ================== * New COSX: new grids, new analytic integrals, more accurate derivatives * New and robust second order converger for SCF (UHF and RHF) and automatic scheme to invoke it * New SHARK integral package making maximal use of BLAS level 3 operations : RHF/UHF/ROHF/CASSCF, 4-center integrals, RI integrals, better integral digestion, CP-SCF, TD-DFT, Hessian, General contraction, Range separation, GIAO-SOMF integrals * Shared memory storage for matrices and matrix containers in SCF and CP-SCF * Improved consistency and efficiency of the CP-SCF solvers * Massive improvements in Compound job functionality. * Massive improvement in property file content * Library of compound methods * Extrapolation for ma basis sets * New SARC ZORA/DKH basis sets for Rb-Xe * Added partially augmented (jul-, jun-, may-, apr-) Dunning basis sets * New symmetry handler * General interface out of ORCA (orbitals, integrals) * Geometry optimization and transition states, Hessian * Multiple improvements in NEB (Flat-NEB-TS, combination with TD-DFT) * Conical intersection optimization * Meta-GGA Hessian implementation * Redesign of external optimizer option Properties ========= * VPT2 vibrationally averaged NMR shieldings and EPR hyperfine coupling constants * NBO chemical shielding analysis * Local orbital decomposition of NMR chemical shifts * Improved efficiency of NMR indirect spin-spin couplings * Dobson's gauge-invariant ansatz for tau in meta-GGA NMR shielding and g-tensor calculations * 2 shell AILFT * ORCA LFT module for multiplet type XAS calculations * Exact transition moments throughout the program * Interface to the ANISO program developed by Liviu Ungur and coworkers * Local hyperfine analysis with DKH and picture change * Simulation of simple NMR spectra, plotting of shielding- and polarisability tensors via .cube files (orca_plot) * Gauge correction to hyperfine coupling tensors using effective nuclear charges * FMO population analysis * Embedding, QM-MM, Multiscale/Multilevel * QM/QM2 and QM/QM2/MM implementation for large systems and biomolecules * IONIC-CRYSTAL-QMMM for ionic crystals * MOL-CRYSTAL-QMMM for molecular crystals * AMBER conversion tool * Conversion from openff toolkit * Improved efficiency of point charge gradient MP2 ==== * UHF RI-MP2 & DHDF second derivative properties (magnetic & electric) * RI-MP2 S^2 * CPCM implementation in various variants * CCSD(T) Correct 4th order terms in case of non-HF references Multi-reference ============== * Massive investments into ICE: CSF, CFG, DET, Parallelization * Fully internally contracted multireference coupled cluster (FIC-MRCC) * CASPT2-K (CASPT2 with revised zeroth order Hamiltonian) and alternative to CASPT2 with IPEA shifts * Reformulated canonical CASPT2 and CASPT-K avoiding the fourth order reduced density matrices * Reformulated canonical NEVPT2 avoiding fourth order reduced density matrices * DLPNO-NEVPT2-F12 * NEVPT2 cumulant approximation (to be used with caution) * Imaginary shifts for the FIC-NEVPT2 * AILFT with DCD-CAS(2) and (H)QD-NEVPT2 * Abelian point group symmetry in MC-RPA * XES spectra with CASCI * Gauge correction for effective nuclear charge SOC contributions to the HFC tensor at CASSCF/QDPT and DCD-CAS(2) level * EPR parameters at the (H)QD-NEVPT2 level * Access to the ANISO software by Liviu Ungur and coworkers * Effective Hamiltonian treatment of hyperfine A-tensors at the CASSCF/QDPT and DCD-CAS(2) level * Susceptibility tensors at non-zero user-defined magnetic fields Local Correlation ============= * RHF DLPNO-MP2 and DHDFT NMR shielding and dipole polarizability * Multiple major performance improvements in DLPNO-STEOM-CCSD * Transient absorption spectra with DLPNO-STEOM-CCSD, core excitations, IP/EA, densities * Multi-Level DLPNO-STEOM-IP/EA * Multi-Level DLPNO-MP2 (energy, gradient, response) * Open shell and closed shell HFLD method * Open shell multi-level DLPNO-CCSD(T) implementation * PNO extrapolation scheme to reach the PNO limit * Open shell DLPNO-CCSD(T)-F12 * DLPNO-CCSD-F12 code optimizations * DLPNO- tailored CC AutoCI ====== * Massive investments in infrastructure * IC MRCC methods vastly improved * RHF/UHF CID/CEPA(0) * RHF/UHF CID/CISD/CEPA(0) 1-body density matrix DFT ==== * Gradient VV10 , VV10 GIAO-NMR * Update of LibXC to 5.1.0 * LibXC support extended to range-separated and double-hybrid functionals, as well as TD-DFT gradients * Added parameters for B97M-D4, oB97X-D4, oB97M-D4 * The PBE-QIDH and PBE0-DH global double hybrids * Range-separated hybrid LC-PBE, and the range-separated double hybrids RSX-QIDH and RSX-0DH * Functionality to build user-defined range-separated functionals with short-range PBE exchange * New range-separated double hybrids optimized for excited states: oB88PP86, oPBEPP86 * New global double hybrids with spin-component -and opposite scaling optimized for excited states: SCS/SOS-B2PLYP21, SCS-PBE-QIDH, SOS-PBE-QIDH, SCS-B2GP-PLYP21, SOS-B2GP-PLYP21 * New range-separated double hybrids with spin-component -and opposite scaling optimized for excited states: SCS/SOS-oB2PLYP, SCS-o-PLYP, SOS-oB2GP-PLYP, SCS-RSX-QIDH, SOS-RSX-QIDH, SCS- oB88PP86, SOS-wB88PP86, SCS-oPBEPP86, and SOS-wPBEPP86 Solvation ======== * Analytical Hessian for the Gaussian Charge Scheme (vdW-type surface) * Canonical and DLPNO Coupled cluster CPCM implementation * Parametrization of the free energy of solvation for the Gaussian charge scheme for organic solutes * More efficient potential integrals and integral derivatives TD-DFT & photochemistry ==================== * Non-adiabatic coupling matrix elements in TD-DFT * LR-CPCM implementation excitation energy and gradients. * Collinear spin flip TD-DFT and CIS with gradient * Population analysis for CIS/TD-DFT * Spin-component and spin-opposite scaling techniques for CIS(D) and time-dependent double hybrids Singlet-Triplet excitations with CIS(D), SCS/SOS-CIS(D) and time-dependent double hybrids (see list of new DFT methods above) * Improved infrastructure and performance