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[ORCA] ORCA 4.1.1发布了!

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发表于 2019-2-2 21:14:16 | 显示全部楼层 |阅读模式
The following is an email sent to you by an administrator of "ORCA Forum".If this message is spam, contains abusive or other comments you findoffensive please contact the webmaster of the board at the followingaddress:orcaadm@mpi-muelheim.mpg.deInclude this full email (particularly the headers). Message sent to you follows:~~~~~~~~~~~~~~~~~~~~~~~~~~~~Dear ORCA Users,we are happy to announce the release of ORCA 4.1.1.This is strictly a bugfix release, correcting bugs that came to ourattention since the release of ORCA 4.1.0.The bugs fixed in ORCA 4.1.1 are
  • NBO hangup fixed when using $del
  • Occasional crashes in DLPNO-CCSD(T) calculations
  • UHF/UKS analytic cpcm hessian fixed
  • Printout of MP2 energies
  • Various Fixes in NEB
  • Update of orca_md
  • Openshell LED without beta orbitals
  • CASSCF UV/Vis intensities fixed
  • FIC-CEPA0 fixed
  • RI-MP2 NMR without frozen-core
  • Conversion of .mkl to .gbw fixed in orca_2mkl
  • ScalFreq scaling of vibrational frequencies fixed
  • Memory leaks in extrapolation fixed
For a more detailed list of release notes, have a look at:https://orcaforum.kofo.mpg.de/vi ... amp;t=4501#p18606We wish all users of ORCA 4.1.1 a nice user experience and many successfulcomputationsThe ORCA Development Team-- Thanks, The ORCA Management
ps 社长帖子《[程序] 各个版本的逆戟鲸(最新:4.1.1)》里有更新!http://bbs.keinsci.com/thread-6392-1-1.html

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发表于 2019-4-3 21:16:43 | 显示全部楼层
Here comes the 4.1.2 update.


Dear ORCA community,

we are happy to announce the release of ORCA version 4.1.2!
This is a minor bugfix release, fixing mainly two issues:

- Calculations running on multiple nodes using a shared filesystem (GPFS,
Lustre)
- Construction of the DLPNO MP2 gradient when run across multiple nodes


As these changes do not generally apply to the Windows platform, the ORCA
Windows version will remain at version 4.1.1.


Have fun with this new release of ORCA!


The ORCA Development Team

--
Thanks, The ORCA Management

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