From owner-chemistry@ccl.net Fri Sep 27 10:55:00 2013 From: "Frank Neese Frank.Neese*o*cec.mpg.de" To: CCL Subject: CCL: New ORCA 3.0 release (report) Message-Id: <-49203-130927102049-31341-j7gRUgTkyPpJtYUI/M/DWw++server.ccl.net> X-Original-From: Frank Neese Content-Type: multipart/alternative; boundary="------------080406040405010609060109" Date: Fri, 27 Sep 2013 16:20:40 +0200 MIME-Version: 1.0 Sent to CCL by: Frank Neese [Frank.Neese-*-cec.mpg.de] --------------080406040405010609060109 Content-Type: text/plain; charset="ISO-8859-15"; format=flowed Content-Transfer-Encoding: 8bit (this is a repost - apparently there were problems with yesterdays announcement - apologies to all who received it twice) 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. -- ------------------------------------------------------------------------- Prof. Dr. Frank Neese - Director - Max-Planck Institute for Chemical Energy Conversion Stiftstr. 34-36 D-45470 Mülheim an der Ruhr Germany E-Mail: Frank.Neese],[cec.mpg.de ------------------------------------------------------------------------- --------------080406040405010609060109 Content-Type: text/html; charset="ISO-8859-15" Content-Transfer-Encoding: 8bit
(this is a repost - apparently there were problems with yesterdays announcement - apologies to all who received it twice)

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. 

-- 
-------------------------------------------------------------------------
Prof. Dr. Frank Neese
- Director -
Max-Planck Institute for Chemical Energy Conversion
Stiftstr. 34-36
D-45470 Mülheim an der Ruhr
Germany
E-Mail: Frank.Neese],[cec.mpg.de
-------------------------------------------------------------------------
--------------080406040405010609060109--