ORCA 5.0.3发布

wzkchem5

原文：https://orcaforum.kofo.mpg.de/viewtopic.php?f=8&t=8763ORCA 5.0.3下载链接：https://orcaforum.kofo.mpg.de/app.php/dlext/?cat=20


这个版本是纯粹的bugfix release，也就是但凡ORCA 5.0.0~5.0.2没有bug的部分，5.0.3的计算结果是可以和5.0.0~5.0.2相比的。
修复的bug包括：

• ESD
  Fixed problems with ISC rates and IROOT = 0
• Several compound fixes
• Multiscale Module
  Fixed indexing bug for inner ONIOM3 boundary - would have led to crashed
  Fixed link atom problem for ONIOM3 that might occur if QM1 region has no link atoms but QM2 region does
  Fixed error of not copying hostnames file for multi-node jobs ONIOM
  Introduced check for GFN-FF in multiscale calculations with electronic embedding
• TDDFT RPA natural transition orbitals (NTOs) are fixed.
• Partial general contraction (PGC) for integral evaluation with SHARK and COSX
  works now for basis sets that have their last, highest angular momentum shell generally contracted.
• Memory leak in SHARK RIJK got removed.
• Symmetry
• PreScreening Hessian
• Bug in multi-batch calculation of one-electron derivatives for Hessian
• Performance problem in the C-PCM contribution to the Fock matrix derivative for the Hessian solved.
• Fixed issue that led to abort in MD after certain number of calculations
• Functionals of *B97M* type
  The functionals B97M-V, B97M-D3BJ, B97M-D4, wB97M-V, wB97M-D3BJ,
  and wB97M-D4 now automatically invoke the LibXC implementation,
  for which second derivatives are correct.
• GTOName basis-set reading
  The "GTOName" keyword now correctly assigns ECPs read from the file
  and deletes existing (default) ECPs.
• ICE numerical gradients (crashed)
• ICE CFG-step falsely limited to NORB=64
• Fixed a bug in the PModel guess.
  Now the PModel guess is substantially improved for calculations using small-core ECPs.
• Fixed a bug of the SCF DIIS solver. As a result, SCF convergence should be generally tighter than before.
• Fixed a few bugs of KDIIS and SOSCF that led to program abort for very small molecules with very small basis sets.
• Fixed the bug that %numgrad ignores the keyword CentralDiff
• Fixed error that might occur for near-linear in relaxed surface scan
• Property file content fixed
  

wzkchem5

413 发表于 2023-11-7 09:29
6啥时候更新

手册说6是final version了，就又好奇了。

估计明年年初

413

6啥时候更新

手册说6是final version了，就又好奇了。
The full transition to our final vision of a modern quantum chemical program suite will likely be completed with ORCA 6, that we plan to release 202*.

1084584215

我也打不开，挂科学也没用

shiyingbttc

看看能不能下载一下

xsxken

官网都打不开了，太墙了  

wzkchem5

angelhunte 发表于 2022-6-22 09:13
这个软件的官网不是一般的难用，下载的链接根本就打不开。

主要是国内这边的问题，不是orca官网的问题。我在德国这边用非常顺畅

zjxitcc

angelhunte 发表于 2022-6-22 16:13
这个软件的官网不是一般的难用，下载的链接根本就打不开。

并不是官网难用是你被限制在超大局域网里，上不去

angelhunte

这个软件的官网不是一般的难用，下载的链接根本就打不开。

rabbitkiller

谢谢啦！

牧生

rabbitkiller 发表于 2022-4-7 17:53
所以现在是下不了5.0.3了

http://bbs.keinsci.com/thread-6392-1-1.html

有5.0.3

rabbitkiller

所以现在是下不了5.0.3了

beefly

教育网，移动都不行，但是一级域名www.kofo.mpg.de可以正常访问

chrinide

rabbitkiller 发表于 2022-4-6 13:34
orca论坛好像上不去了？**上网好像也不行啊，请问大家也是这样么？

已经墙了个把月了 不敢妄议 不敢喝茶

牧生

联通网络，直接上不去，飞机上的去。