Frank Neese要开公司了

sobereva

从ORCA4.0发布的邮件当中看到Neese要搞个公司，向非学术用户收费


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Message sent to you follows:
~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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 ORCA’s 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 GGA’s
- 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);
--
Thanks, The ORCA Management

Jasminer

许可协议还挺严格的，不仅横向不能用，校企合作报的政府基金都不能用，只能纯粹的非应用学术研究。

jiangning198511

当初一直不公开源代码就是为这个准备的 ，一般研究者应该不会有影响吧