From owner-chemistry@ccl.net Wed Jan 25 12:17:00 2012 From: "Andrew Turner a.turner:+:epcc.ed.ac.uk" To: CCL Subject: CCL: NAIS Workshop: State-of-the-art algorithms for MD, Edinburgh, Scotland Message-Id: <-46193-120125091626-15638-XHjIhWLT914tLfTT4EBbNQ(_)server.ccl.net> X-Original-From: "Andrew Turner" Date: Wed, 25 Jan 2012 09:16:25 -0500 Sent to CCL by: "Andrew Turner" [a.turner++epcc.ed.ac.uk] NAIS Centre Workshop - "State-of-the-art algorithms for Molecular Dynamics" 30th April--4th May 2012, ICMS, Edinburgh, Scotland The NAIS Centre will host a meeting to explore the state-of-the-art in algorithms for molecular dynamics. The meeting will include a two-day tutorial, covering advanced molecular simulations in HPC, and a two-day workshop, focusing on: - algorithmic challenges/ changes that will be required to enable applications on HPC systems; - and molecular-dynamics applications that require the computing capacity of future-generation HPC systems. Further information, including details of confirmed speakers and talks, can be found on the NAIS website: http://www.nais.org.uk/MD2012/Home.php Registration, coordinated by ICMS, is open at: http://www.icms.org.uk/workshops/nais2012 Alternatively, you may contact Ben Leimkuhler (b.leimkuhler##ed.ac.uk) or George Beckett (george.beckett##ed.ac.uk) with questions or comments. From owner-chemistry@ccl.net Wed Jan 25 17:03:00 2012 From: "Neese, Frank frank.neese.-#-.mpi-mail.mpg.de" To: CCL Subject: CCL: New ORCA release version 2.9 Message-Id: <-46194-120125153541-29546-2NbaQmdzjXHCm+8GjNpz2w-#-server.ccl.net> X-Original-From: "Neese, Frank" Content-Language: en-US Content-Type: multipart/signed; boundary="Apple-Mail-10--823306249"; protocol="application/pkcs7-signature"; micalg=sha1 Date: Wed, 25 Jan 2012 21:35:28 +0100 MIME-Version: 1.0 Sent to CCL by: "Neese, Frank" [frank.neese(!)mpi-mail.mpg.de] --Apple-Mail-10--823306249 Content-Type: multipart/alternative; boundary=Apple-Mail-9--823306285 --Apple-Mail-9--823306285 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=iso-8859-1 Dear fellow quantum chemists, First of all a (late) happy new year to all ORCA users and potentially = in ORCA interested theoretical/computational chemists. In 2011 the ORCA = development team has moved to the Max Planck institute for Bioinorganic = Chemistry, where we will continue our efforts to produce a large scale, = flexible, user friendly and efficient computational chemistry tool that = is free of charge for academic users. We have just released a new version (2.9) of the ORCA software. In this = release countless details have been improved and a few new features have = been added. We plan an early summer release that will contain major new = functionality. However, for the time being we do believe that the = present release improves significantly upon the latest ORCA release in = terms of overall stability, reliability and performance.=20 New Features:=20 1) The parallelization of the program is now completed. All modules, = including MRCI, are now parallel. Parallel performance has been improved = in numerous cases.=20 2) A new module for performing efficient spin adpted single excitation = configuration interaction calculations for open shell systems (ROCIS). = This is particularly powerful for the calculation of transition metal = L-edge X-ray absorption spectra. It is parallelized 3) A new module performing molecular dynamics calculations with ORCA. = Also available for methods that only feature numerical gradients.=20 4) MDCI module:=20 * Orbital optimized coupled cluster version for RHF and UHF = (also parallelized) * Brueckner coupled cluster (including triples) for RHF and UHF * SEIO functional for orbital invariant, stationary coupled pair = calculations * Open shell LPNO-CEPA,QCISD and CCSD methods * Parameterized CCSD (pCCSD) in canonical and LPNO versions (RHF = and UHF) 5) CASSCF:=20 * Relativistic CASSCF for the variational treatment of spin = orbit coupling. Also uses symmetry. - Projection SOC states on spin-freestates = possible - Kramers restricted RELCCAS * Numerous improvements in NEVPT2 (COSMO, Trajectories and = scans, Direct-RI mode=3Dless storage) * Improved convergence and convergence aids (... but we are = still working on this) * Spin-Spin coupling in QDPT CASSCF/NEVPT2 for magnetic = properties * Determinant based full CI program added for the CI step 6) MRCI * Fully parallelized including the QDPT procedure for magnetic = properties 7) General/Misc. improvements - VDW10. Latest dispersion correction from the group of Grimme - Nonlocal DFT-NL for incorporation of dispersion in DFT - PW6 B95, PWP B95, RI-PWP B95 functionals - Rappoport/Furche optimized basis sets for properties - Basis set extrapolation now works also with def2 basis sets - Densities for interactive orca_plot - Differences and transition densities in orca_plot - Natural orbitals for unrelaxed MP2 density - SOS-MP2, SOS-RI-MP2, SOS-OO-RI-MP2 energies + gradients - DKH picture change for g-tensors - Overlap fitted RIJCOSX procedure leads to further speedups and = improvements in accuracy - Libint2 for more efficient integral evaluation (uses = contraction) - Parallelization of point charge correction for QM/MM - Basic interface to Mihaly Kallays MRCC program for arbitrary = order coupled cluster calculations We hope that you enjoy the program! It can be downloaded for free (for = academic users) at http://www.mpibac.mpg.de/bac/index_en.php We are very grateful to the members of the ORCA development team who = have contributed much hard work, intelligence and enthusiasm to this = project. We also thank many ORCA users who have helped us with = constructive cricticism to make ORCA a better program. As always, we point out that the best way to show your appreciation for = our efforts is to cite our *original research papers* in your own work. = It is important to not restrict citation to a single "bulk" reference = but cite the papers describing the parts of the program that were active = in your calculations. The manual provides many hints or in case of doubt = the web of science will let you find the relevant reference as a matter = of a few minutes of work.=20 With our best regards, Frank Neese and Frank Wennmohs on behalf of the ORCA development team = ------------------------------------------------------------------------- Prof. Dr. Frank Neese - Director - Max-Planck Institut f=FCr Bioanorganische Chemie Stiftstr. 34-36 D-45470 M=FClheim an der Ruhr Germany E-Mail: Frank.Neese{}mpi-mail.mpg.de = ------------------------------------------------------------------------- --Apple-Mail-9--823306285 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=iso-8859-1 Dear = fellow quantum chemists,

First of all a (late) happy new year to = all ORCA users and potentially in ORCA interested = theoretical/computational chemists. In 2011 the ORCA development team = has moved to the Max Planck institute for Bioinorganic Chemistry, where = we will continue our efforts to produce a large scale, flexible, user = friendly and efficient computational chemistry tool that is free of = charge for academic users.

We have just released a new version = (2.9) of the ORCA software. In this release countless details have been = improved and a few new features have been added. We plan an early summer = release that will contain major new functionality. However, for the time = being we do believe that the present release improves significantly upon = the latest ORCA release in terms of overall stability, reliability and = performance. 

New Features: 

1) The = parallelization of the program is now completed. All modules, including = MRCI, are now parallel. Parallel performance has been improved in = numerous cases. 

2) A new module for performing efficient = spin adpted single excitation configuration interaction calculations for = open shell systems (ROCIS). This is particularly powerful for the = calculation of transition metal L-edge X-ray absorption spectra. It is = parallelized

3) A new module performing molecular dynamics = calculations with ORCA. Also available for methods that only feature = numerical gradients. 


4) MDCI module: 
* Orbital = optimized coupled cluster version for RHF and UHF (also = parallelized)
* Brueckner coupled cluster (including triples) for RHF = and UHF
= * SEIO functional for orbital invariant, stationary coupled pair = calculations
* Open shell LPNO-CEPA,QCISD and CCSD methods
* = Parameterized CCSD (pCCSD) in canonical and LPNO versions (RHF and = UHF)

5) CASSCF: 
* Relativistic CASSCF for the = variational treatment of spin orbit coupling. Also uses = symmetry.
- =       Kramers restricted RELCCAS
* = Numerous improvements in NEVPT2 (COSMO, Trajectories and scans, = Direct-RI mode=3Dless storage)
* Improved convergence and = convergence aids (... but we are still working on this)
* = Spin-Spin coupling in QDPT CASSCF/NEVPT2 for magnetic = properties
* Fully parallelized including = the QDPT procedure for magnetic properties

7) General/Misc. = improvements
- VDW10. Latest dispersion correction from the group of = Grimme
= - Nonlocal DFT-NL for incorporation of dispersion in DFT
- PW6 = B95, PWP B95, RI-PWP B95 functionals

- Rappoport/Furche optimized = basis sets for properties
- Basis set extrapolation now = works also with def2 basis sets
- Densities for interactive = orca_plot
- Natural orbitals for unrelaxed MP2 density
- = SOS-MP2, SOS-RI-MP2, SOS-OO-RI-MP2 energies + gradients

- DKH = picture change for g-tensors

- Overlap fitted RIJCOSX = procedure leads to further speedups and improvements in = accuracy
= - Libint2 for more efficient integral evaluation (uses = contraction)
- Parallelization of point charge correction for = QM/MM
= - Basic interface to Mihaly Kallays MRCC program for arbitrary = order coupled cluster calculations

We hope that you enjoy the = program! It can be downloaded for free (for academic users) at http://www.mpibac.mpg.d= e/bac/index_en.php

We are very grateful to the members of the = ORCA development team who have contributed much hard work, intelligence = and enthusiasm to this project. We also thank many ORCA users who have = helped us with constructive cricticism to make ORCA a better = program.

As always, we point out that the best way to show your = appreciation for our efforts is to cite our *original research papers* = in your own work. It is important to not restrict citation to a single = "bulk" reference but cite the papers describing the parts of the program = that were active in your calculations. The manual provides many hints or = in case of doubt the web of science will let you find the relevant = reference as a matter of a few minutes of work. 

With our = best regards,

Frank Neese and Frank Wennmohs on behalf of the = ORCA development team

- = Director -
Max-Planck Institut f=FCr = Bioanorganische Chemie
Stiftstr. 34-36
D-45470 M=FClheim an der = Ruhr
Germany
Frank.Neese{}mpi-mail.mpg.de
---------------------------------------------------------------------= ----

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