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标题: orca计算单点能出错求助 [打印本页]

作者
Author: Synthcat 时间: 2022-2-14 21:19
标题: orca计算单点能出错求助
各位老师：
  小弟用orca计算一个络合物的单点能时报错，求教如何解决？
输入文件：
! PWPB95 D3 def2-QZVPP def2/J def2-QZVPP/C RIJCOSX grid4 gridx4 tightSCF noautostart miniprint nopop
%maxcore  2500
%pal nprocs 28 end
* xyz 0 3
C    -0.95739800 3.45091800 0.10118100
C    -2.20218000 2.84093600 0.08027400
C    -2.28445200 1.42801800 0.04068900
C    -1.06051700 0.71678100 0.02381100
C    0.20666900 2.65875600 0.08569200
C    -3.51521300 0.68461100 0.01835600
C    -1.06045800 -0.71684000 -0.02370200
C    -2.28433500 -1.42817700 -0.04061100
C    -3.51515700 -0.68487000 -0.01831200
C    -2.20194600 -2.84108800 -0.08020300
H    -3.11778700 -3.43571400 -0.09300500
C    -0.95711400 -3.45096800 -0.10108000
C    0.20688700 -2.65871100 -0.08556400
H    -4.45535200 1.23965200 0.03259600
H    -0.86249100 4.53723600 0.13001700
H    -3.11807000 3.43548600 0.09304900
H    1.20236100 3.10736700 0.10025100
H    -4.45525000 -1.23998800 -0.03258100
H    -0.86211800 -4.53727900 -0.12991900
H    1.20261600 -3.10724100 -0.10010700
N    0.14916300 1.33134100 0.05072400
N    0.14927000 -1.33130200 -0.05059100
Ni    1.65386100 0.00008200 -0.00002000
Cl    2.46551600 -0.20120900 2.07112900
Cl    2.46508700 0.20131100 -2.07135600
*

输出的错误信息：
[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 2]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 0]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 18]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 38]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 6]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 8]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 10]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 14]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 54]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 20]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 40]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 4]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 22]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 12]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 30]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 16]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 24]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 34]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 28]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 26]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 46]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 32]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 42]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 36]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 48]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 50]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 44]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 11]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 13]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 29]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 15]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 23]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 25]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 49]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 52]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 47]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 3]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 51]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 33]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 35]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 39]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 45]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 31]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 43]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 17]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 19]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 27]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 5]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 7]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 41]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 21]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 37]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 1]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 9]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 53]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 55]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

ORCA finished by error termination in SCF
Calling Command: mpirun -np 56  /home/synthcat/orca502/orca_scf_mpi 3A1_sp.gbw b 3A1_sp
[file orca_tools/qcmsg.cpp, line 465]:
  .... aborting the run

作者
Author: 牧生 时间: 2022-2-14 21:32
本帖最后由牧生于 2022-2-14 21:51 编辑

使用Multiwfn （2022.2.14日发布的）生成orca输入文件，选择7，是如下的关键词，没有grid4 gridx4
! PWPB95 D3 def2-QZVPP def2/J def2-QZVPP/C RIJCOSX tightSCF noautostart miniprint nopop

我自己一般用r2SCAN-3c算单点能就觉得足够了
原文的题目 r2SCAN-3c: A “Swiss army knife” composite electronic-structure method，这个瑞士军刀的比喻很洗脑，过目不忘

你的体系有Ni，有可能是因为不支持该元素。

作者
Author: wzkchem5 时间: 2022-2-14 22:17
这个报错是因为TRAH不支持PWPB95，解决方法是用!NoTRAH关掉TRAH
参见https://orcaforum.kofo.mpg.de/viewtopic.php?f=11&t=7703

作者
Author: wzkchem5 时间: 2022-2-14 22:19

牧生发表于 2022-2-14 14:32
使用Multiwfn （2022.2.14日发布的）生成orca输入文件，选择7，是如下的关键词，没有grid4 gridx4[/backcol ...

和这个毫无关系，报错说的是Invalid or unknown value for Exchange in DFT XC-Kernel，而一个XC kernel是否支持和元素没有丝毫关系，这个和基组不支持之类的问题是两码事。一个XC kernel要么对所有元素都支持，要么对所有元素都不支持。

作者
Author: Synthcat 时间: 2022-2-14 22:57

牧生发表于 2022-2-14 21:32
使用Multiwfn （2022.2.14日发布的）生成orca输入文件，选择7，是如下的关键词，没有grid4 gridx4[/backcol ...

应该不是这个原因，因为我用同样的关键词算一个单线态的络合物可以正常算，所以我猜测是和三线态有关系。

作者
Author: Synthcat 时间: 2022-2-14 23:11

wzkchem5 发表于 2022-2-14 22:17
这个报错是因为TRAH不支持PWPB95，解决方法是用!NoTRAH关掉TRAH
参见https://orcaforum.kofo.mpg.de/viewt ...

感谢大哥，加了这个关键词后顺利算完了。

作者
Author: sobereva 时间: 2022-2-15 07:00
ORCA最好能在下一个版本里遇到不兼容TRAH的泛函在计算时默认用noTRAH，免得缺乏经验的用户老踩坑

作者
Author: dnlx 时间: 2023-7-13 10:56
刚踩了这个坑。没写NoTRAH的时候，难度较大的开壳层并没有运行TRAH，所以不会出错；但是简单的闭壳层却会运行TRAH而出错。

作者
Author: pikachuupup 时间: 2023-9-19 21:36
刚刚在单点计算时同样踩坑，但我发现加了!NoTRAH后同样报错，后来我把%scf板块中的波函数稳定性测试部分去掉后就能顺利计算了，如果算单点同时进行波函数稳定性测试的，不妨先去掉这一部分试试。

作者
Author: beefly 时间: 2024-4-21 13:30
这个问题好像没有彻底解决。如果用某些双杂化泛函计算解析梯度或者自然轨道，在CPHF之前仍然会出现相同的错误

作者
Author: ljh123 时间: 2025-6-18 17:05

wzkchem5 发表于 2022-2-14 22:19
和这个毫无关系，报错说的是Invalid or unknown value for Exchange in DFT XC-Kernel，而一个XC kernel ...

老师请问下ORCA5.0.4支持ROHF-DLPNO-CCSD(T)吗。我在如下关键词下出现报错Error: ROHF not implemented in SpecialExchange

! ROHF DLPNO-CCSD(T) normalPNO def2-TZVPP def2/J def2-TZVPP/C RIJCOSX tightSCF noautostart
%maxcore 5000
%pal nprocs 64 end
%cpcm
smd true
SMDsolvent "water"
end

作者
Author: wzkchem5 时间: 2025-6-18 19:06

ljh123 发表于 2025-6-18 17:05
老师请问下ORCA5.0.4支持ROHF-DLPNO-CCSD(T)吗。我在如下关键词下出现报错Error: ROHF not implemented i ...

现在最新版是6.1.0

作者
Author: ljh123 时间: 2025-6-18 19:18

wzkchem5 发表于 2025-6-18 19:06
现在最新版是6.1.0

我一直在用5.0.4。请问最新版是可以支持的吗

作者
Author: wzkchem5 时间: 2025-6-18 20:16

ljh123 发表于 2025-6-18 19:18
我一直在用5.0.4。请问最新版是可以支持的吗

如果手册没有明确写的话，最快的方法还是自己试一下。现在ORCA下载比以前方便了（http://bbs.keinsci.com/thread-54176-1-1.html），十几分钟就能下下来

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