From owner-chemistry&$at$&ccl.net Tue Mar 14 10:51:00 2017 From: "Frank Neese Frank.Neese_+_cec.mpg.de" To: CCL Subject: CCL: ORCA 4.0 has just been released Message-Id: <-52690-170314094425-31287-sSf71vWAguoQUUQXXAHEzw-.-server.ccl.net> X-Original-From: "Frank Neese" Date: Tue, 14 Mar 2017 09:44:23 -0400 Sent to CCL by: "Frank Neese" [Frank.Neese###cec.mpg.de] Dear CCLers On behalf of the ORCA development team, I have the pleasure to inform you that today we have released ORCA 4.0. You can download it from the Website of the Max Planck Institute for Chemical Energy Conversion under: https://orcaforum.cec.mpg.de following the usual procedure. ORCA 4.0 is a major improvement over the last public release (ORCA 3.0.3) that happened in 2014. In the meantime, we have worked on ORCA very extensively. The result is a long list of new methods and features that I will summarize below. However, a lot of work has been done under the hood. The visible outcome of these improvements is: a) improved performance and b) a slightly different naming convention for basis sets. The latter was necessary in order to streamline the handling of basis sets in ORCA, which, admittedly, has been somewhat confusing in the past. ORCA has come a very long way in the past years and according to some statistical research by now is among the top five most used quantum chemistry packages worldwide. Our user community has grown to more than 12000 registered individual users but the real number must be higher, due to ORCAs presence in many research groups and supercomputer centers world-wide. By now, there has been so much interest from major industry in ORCA, that we finally founded a company that will distribute ORCA to commercial users. The company will be operative in the next few weeks and will make a separate announcement with instructions for interested parties. Let me emphasize again: ORCA is free for academic users and will remain so. The company will give access to commercial users which, so far, had no access to ORCA whatsoever. There are many legal aspects touched by such an operation and this necessitated that we create a new end-users-license agreement (EULA) that has to be signed by the academic users. A big word of thanks goes to our collaborators around the world which have greatly helped making ORCA better! We have thoroughly enjoyed to collaborate with these wonderful scientists and we greatly appreciate the insights we have gotten from them. We specifically mention Ed Valeev, Stefan Grimme and his team, Marcel Nooijen as well as Jiri Pittner and Ondrej Demel among many others. The incorporation of COSMO into the academic version of ORCA is presently re-negotiated. For the time being, COSMO is no longer a part of ORCA and the interface to otool_cosmo has been disabled in ORCA 4.0. Equivalent functionality is offered by CPCM model in ORCA and typically the results are very similar. We have put our hearts into creating ORCA 4.0 and we very much hope that the ORCA community will receive it as well as earlier versions and will keep growing. We are definitely committed to giving you the best possible software to solve your chemical problems! We are not asking any money or donation or anything in return for giving you ORCA. If you like it and use it and write scientific papers that report the results of such calculations, the only thing we ask you is to: P-L-E-A-S-E Cite our original research papers and NOT just the overview article that describes ORCA in broad terms. Your citations give us the necessary academic reputation that we need in order to be able to secure the resources that are required to build ORCA. So, please take this seriously. It is a small token of appreciation that we ask, not more, not less. With that I very much hope that you will enjoy using ORCA 4.0 as much as we have enjoyed creating it! As it is inevitable that (hopefully only small) bugs will surface, we plan another release before the end of the year that will contain all the things that did not make it in this release and the bugfixes that have happened until then. Enjoy the wonderful art and science of quantum chemistry! Frank Neese on behalf of the ORCA development team New Methods in ORCA 4.0 - Linear scaling DLPNO-MP2 (RHF and UHF) - Linear scaling DLPNO-MP2-F12 (RHF) - Linear scaling DLPNO-CCSD(T) (the 2013 implementation is still available) - Linear scaling DLPNO-CCSD(T) local energy decomposition scheme - Linear scaling DLPNO-CCSD closed shell density - Linear scaling DLPNO-CCSD(T) open shell. New restricted open-shell formulation - Linear scaling cluster in molecule (CIM): MP2, CCSD(T), DLPNO-CCSD(T) - Linear scaling LNO-CIM-CCSD similar to Kallay - Linear scaling DLPNO-NEVPT2 - Linear-scaling DLPNO-NEVPT-F12 - Non-linear scaling LPNO-CCSD-F12 (DLPNO-CCSD-F12 pending) - Non-linear scaling Mukherjee Mk-LPNO-MRCCSD(T) - Powerful iterative configuration expansion (ICE-CI) approximation to Full-CI - ICE-CI for large active space CASSCF calculations - A partial PNO-EOM-CCSD method for excited states - A partial PNO-STEOM-CCSD method for excited states - Fully internally contracted MRCI (FIC-MRCI) - Full TD-DFT energies and gradient for hybrid functionals - Super-fast approximate TD-DFT: sTDA/sTDDFT of Grimme and co-workers - PBEh-3c method of Grimme and co-workers SCF, Gradient, Hessian - Large performance improvements (up to factor of four) for calculations with four center integrals (energy and gradient) - Improved performance with RI-J with conventionally stored integrals - Gradient for range separated hybrids - Gradient for range double hybrid functionals with meta GGAs - Gradient for range double hybrid functionals with range separated functionals - Gradient for RI-JK - Frequencies for range separated functionals - Stability analysis and automatic search for broken symmetry states - Local spin analysis - PBEh-3c method - Fractional occupation number analysis (FOD) for detection of MR character MDCI coupled cluster module - All improvements for DLPNO methods as listed under New Methods - Closed shell EOM-CCSD energies - Closed shell STEOM-CCSD energies - Automatic closed shell STEOM-CCSD active space selection - EOM-CCSD(2) and STEOM-CCSD(2) approximations - EOM-CCSD transition moments - EOM-IP for ionized states - EOM/STEOM-CCSD core level excited states - ADC(2) and CC(2) methods (initial implementation) - IP-EOM-CCSD and EA-EOM-CCSD - COSX for EOM-CCSD and STEOM-CCSD - Improved automatic frozen core handling - Core-correlation in automatic basis set extrapolation New automatic code generated AUTOCI module - RHF CISD - RHF CCSD - UHF CISD - UHF CCSD - ROHF CISD - ROHF CCSD - FIC-MRCI and FIC-CEPA/0 CASSCF, NEVPT2 and MRCI - Detailed tutorial showing CASSCF/NEVPT2 usage - Improved convergence in CASSCF - Partially contracted NEVPT2 - Linear scaling NEVPT2 - Automatic implementation of ab initio ligand-field theory in CASSCF - ICE-CI for large active space CASSCF calculations - Active space constraints and external orbital manipulations in CASSCF - MREOM-CCSD (also with SOC) - Local spin analysis for CASSCF - Accelerated CI (ACCCI) for more efficient CI step in CASSCF - Fragment decomposition of the spin-spin interaction - Cumulant approximation for NEVPT2 - New and improved DMRG interface - ACCCI as CIStep for FIC and DLPNO-NEVPT2 - Determinant based analysis of CASCI states and printing of the same - Explicitly correlated RI-FIC-NEVPT2 (NEVPT2-F12) TD-DFT and ROCIS - Full TD-DFT for hybrid functionals - Gradient for full TD-DFT with hybrid functionals - TD-DFT/TDA gradient with range separated functionals - ROCIS magnetic properties (hyperfine, g-tensor, ZFS tensor, MCD) - ROCIS-RIXS spectra - PNO-ROCIS for spectacular performance improvements - Super-fast approximate TD-DFT: sTDA/sTDDFT - Natural transition orbitals in TD-DFT and ROCIS Miscellaneous - GIAO implementation for NMR chemical shifts. Various aproximations (RIJOCOSX, RIJK, ) - New Handling of basis set names. Now fully consistent with TurboMole def2-defaults (including ECPs) SARC basis sets separately available - New reading of basis sets and ECPs together. - New input handling for ANO basis sets - New correlation consistent basis sets added - New SARC basis sets for the lanthanides; good for correlated calculations - New ANO-RCC basis sets added - Improved frozen core handling in correlation calculations. - Improved automatic auxiliary basis set generation - Corrections for low-frequency modes in thermochemistry - New and improved NBO interface - CPCM and improved SMD solvent models - Intrinsic atomic orbital (IAO) and bond orbital implementation - Improved performance in Boys localization - Updated and improved mapspc program - Atomic Mean Field (AMFI) spin-orbit coupling operators - EPRNMR works with range separated hybrid functionals - New molecular dynamics module by Martin Brehm (author of the TRAVIS visualizer);