CCL:G: ORCA 4.2 released

 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
 --