|
|
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
|
评分 Rate
-
查看全部评分 View all ratings
|
发表于 Post on 2022-2-15 16:40:07
收藏 Add to favorites
昨晚还在说什么时候发布，现在就发出来了
发表于 Post on 2022-2-15 19:07:27
楼主 Author