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标题: ORCA 4.1.1发布了！ [打印本页]

作者
Author: zsu007 时间: 2019-2-2 21:14
标题: ORCA 4.1.1发布了！
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

作者
Author: abin 时间: 2019-4-3 21:16
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

欢迎光临计算化学公社 (http://bbs.keinsci.com/)