From owner-chemistry@ccl.net Fri Aug 9 10:26:00 2019 From: "Frank Neese Frank.Neese=kofo.mpg.de" To: CCL Subject: CCL:G: ORCA 4.2 released Message-Id: <-53816-190809093248-943-mVdzHxEF0xRHnicjWLJjSg-x-server.ccl.net> X-Original-From: "Frank Neese" Date: Fri, 9 Aug 2019 09:32:43 -0400 Sent to CCL by: "Frank Neese" [Frank.Neese^-^kofo.mpg.de] Dear CCL'ers, We are very proud that today we can present ORCA Version 4.2. to you! ORCA is a general purpose quantum chemistry package that is free of charge for academic users. It has been developed since the late 90s and by now is one of the most heavily used quantum chemistry packages worldwide. It can be downloaded from the Website of the Max Planck Institut fuer Kohlenforschung at www.kofo.mpg.de. We thoroughly hope that you enjoy the program and that it will serve you well in all of your scientific endeavors. As with previous releases, we have worked very hard on this release until the last minute and while we did our best to ensure that everything is working and complete, we can of course not exclude the possibility that a few things might have escaped our attention. Hence, please give us feedback over the next few months we plan to follow up with a minor release soon. With this release, we have largely continued the path that we have been following for about the last decade namely to engage in wavefunction theory and make it applicable to larger and larger and larger systems with higher and higher accuracy. It has been increasingly evident that DLPNO methods are a staple of ORCA and with this release we have significantly enhanced the DLPNO methodology by making sure that iterative (T) corrections are available for closed- and open-shell systems. Also the long awaited DLPNO-STEOM for closed shells is an excellent excited state method. Open shell DLPNO-CCSD(T)-F12 has been completed for this release as well. The second staple of ORCA are multireference methods. In this release, we have added some significant functionality, most importantly there is a full CASPT2 implementation now in ORCA and there are significant improvements in our large-scale approximate full CI scheme (ICE). There also is a fully internally contracted quadratic MRCI scheme implemented (essentially internally contracted multireference coupled cluster. The third staple of ORCA are spectroscopic calculation. We have continued to enhance the NMR capabilities of ORCA by adding the RI-MP2 chemical shift calculations. It also works for double hybrid functionals and give pretty accurate results. In addition, there have been a number of enhancements in the ORCA_ESD module for the calculation of fluorescence, phosphorescence spectra as well as vibronic bandshapes and resonance Raman spectra. One significant addition is spin-orbit coupling in TD-DFT. Additionally, ORCA now has the capability to optimize to conical intersections. The fourth staple of ORCA are analysis tools that allows you to go beyond the bare numbers. In this respect the very successful local energy decomposition has been further extended to cover DLPNO-MP2. There also is a low-cost, high accuracy method added: HF-LD that adds London dispersion to a Hartree- Fock calculation. A lot of work has gone into the improvement of the implicit solvation capabilities. We have added the Gaussian charge scheme that is numerically much more stable than the usual point charge scheme used in CPCM or COSMO. Great improvements have also been made to the nudge elastic band transition state optimizer. In addition, we are now using the libxc library to give access to a wider variety of density functionals. The MD module has been significantly extended, now featuring a cartesian minimzer which can be used for tens of thousands of atoms. The current release now provides an ORCA-native QM/MM implementation, which renders setting up and running QM/MM calculations way more efficient than with the previously available interfaces from external programs. The QM/MM feature can be directly combined with all other ORCA methods, making it easy to run all kinds of applications for large protein systems, ranging from simple optimizations to minimum energy path explorations and spectroscopic calculations. We are very excited to release this version of ORCA! The user community has now grown to significantly over 20000 users world-wide. ORCA runs in most super-computer centers world-wide, on most synchrotron computing facilities and it is increasingly used by industry. We are happy and proud that ORCA is now so widely used in the scientific community and we will continue and intensify our efforts to give you the best program possible. *As we pointed out previously, ORCA will remain free of charge for academic users in long term. The only thing we ask you in return is to please cite our papers when you use ORCA and please do not just cite the global ORCA reference, but make a slight effort to cite the relevant original method development literature this will allow us to document our standing in the scientific community and allow us to raise the funds to continue with the development of ORCA to, hopefully, everybodys benefit. * We have also pointed out since the release of ORCA 4.0, that ORCA is available for commercial users via the company FAccTs (Fast and Accurate Computational Chemistry Tools; https://www.faccts.de). Please contact info-*-faccts.de if you are interested in the opportunities offered by FAccTs. If you are unsure whether you qualify for an academic license, please contact orca.license-*-kofo.mpg.de . I want to express my heartfelt thanks to everybody who has contributed to this release! All our graduate students, postdocs and collaborators have worked very hard to make this happen. Often this requires efforts that are beyond the immediate scientific project and I am deeply grateful for their enthusiasm and dedication! Very special thanks goes to the ORCA development team Frank Wennmohs, Ute Becker, Kanthruban Sivalingam, Dimitris Liakos and Dagmar Lenk who have taken the lead in putting everything together, running countless checks, fixing many bugs and making sure that we deliver a package to you that is as good as it can get. We warmly welcome Axel Koslowski to this team and his contributions will start to appear in subsequent ORCA versions. Please enjoy ORCA and do good science with it! This is the source of our inspiration and motivation to continue. Frank Neese on behalf of all ORCA developers! August 9, 2019 ORCA 4.2 New Features ===================== 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 (B2PLYP, B2GPPLYP) 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 Grimmes 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 NAMDs 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 --