CCL: New ORCA version 3.0.0 released

[Frank Neese <Frank.Neese(!)cec.mpg.de>]

 Sent to CCL by: Frank Neese [Frank.Neese-.-cec.mpg.de]
 Dear CCLers,
 We are proud to announce that today version 3.0.0 of the ORCA electronic
 structure package was released and is available for download at
http:///www.cec.mpg.de/downloads. We have worked very hard
 on this
 version and
 as a result the program has many new features as well as overall improved
single- and multicore performance and stability. It is probably fair
 to
 say that with this release
 the program has definitely come of age and is an efficient large scale tool
for general computational chemistry applications. The ORCA user
 community has
 now grown to about 15000 users worldwide and we have a very active user
 forum
 at http://www.cec.mpg.de/forum/portal.php. We offer free of
 charge for
 academic
 users and we of course hope that with this major new release ORCA will find
even more acceptance in the computational chemistry user community. As
 always,
 we kindly ask our academic users to cite our original papers as a return
 for our efforts to make the program available since this will ensure that
 we will have ressources available to continue development of the program.
 Specific highlights of the new release are:
- Improved efficiency in integral evaluation and digestion. Many
 thanks
 to Ed Valeev for
   all his hard work on the improved libint 2.0 library!
 - Improved parallelization, in particular for RI-DFT calculations.
- The DLPNO-CCSD(T) near linear scaling local correlation method. It
 has
 led to the
   first CCSD(T) level calculation on an entire protein.
- Explicitly correlated (F12)  MP2 and coupled cluster methods using
 several approximations
   to boost the efficiency (They also work together with DKH/ZORA, COSMO
 etc.). Again many
   thanks for Ed Valeev for his countless contributions to this project.
- Efficient analytic frequencies for RI-DFT, hybrid DFT, Hartree-Fock
 and MP2 (also featuring
   QM/MM Hessians, ECPs, DKH/ZORA, van der Waals corrections etc., COSX
 and RI
   approximations).
- Interface to the large-scale DMRG program "BLOCK"
 developed by Garnet
 Chan and
   co-workers. it can be used together with the CASSCF module of ORCA.
 Many thanks to Garnet and his team!
 - The "HF-3c" method by Grimme and co-workers is a slightly
 parametrized
 Hartree-Fock
   variant that can be applied to very large systems and can achieve
 stunning accuracy.
 - Nonlocal van der Waals corrections have been implemented by the
 Grimme
 group. Many thanks to Stefan and his team for all of their wonderful
 contributions to ORCA and in particular its DFT functionality
 - A range of modern functionals, including M06-2X, have been
 implemented
 by the
   Grimme group making use of the XFun library by Ulf Ekstroem - many
 thanks!
 - Range corrected hybrid functionals have been implemented by the
 Grimme
 group
 - Coupled cluster densities and new coupled cluster methods like
 orbital
 optimized
   and Brueckner coupled cluster methods.
 - EOM-CCSD excitation energies for closed-shell systems.
 - MP2 electric and magnetic response properties (but no NMR yet).
- A fully self consistent CASSCF method with spin-orbit coupling has
 been developed
 - The ROCIS module features a new approach to the calculation of
 complicated X-ray
   absorption spectra that are dominated by spin-orbit and multiplet effects
 - Natural transition orbital analysis for TD-DFT excited states.
- Effective Hamiltonian (infinite order) extraction of EPR parameters
>  from QDPT
   calculations using MRCI and CASSCF/NEVPT2.
 - The RIJCOSX-SCS-MP3 method.
 - Removal of near linear dependencies in the orbital basis set.
 - Improved overlap fitted COSX approximation.
 - Geometric counterpoise correction.
 - Finite nucleus for relativistic single point calculations.
 - Finite temperature SCF calculations and correct gradients.
 - Improved picture change theory for DKH magnetic property calculations.
- Extended correlation energy extrapolation schemes making use of of
 LPNO methods.
 - Interface to NBO 6.0 and AIM.
ORCA 3.0.0 is available in parallel versions on Linux, Apple Mac OSX
 and
 even in
 parallel form for 64 bit Microsoft Windows.
We are deeply indebted to our co-workers, students and collaborators
 who
 have contributed
 their enthusiasm, insight, knowledge and expertise to bring this
 project
 to the current stage.
 Enjoy the program!
 Frank Neese & Frank Wennmohs on behalf of the ORCA development team and the
department of molecular theory and spectroscopy at the Max Planck
 institute for
 Chemical Energy Conversion.