ORCA QM/QM2报错求教

AuAuAu

各位老师，
       我用ORCA 5的QM/QM2运行分子力学模拟，输入文件如下


!QM/QM2 B3LYP/G  D3 def2-TZVP def2/J RIJCOSX  noautostart miniprint nopop
!pal4
%qmmm
    QMAtoms {40:44}
    QM2CUSTOMMETHOD "B3LYP D3"
    QM2CUSTOMBASIS "def2-SVP def2/J"
end

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坐标
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报错信息如下

Error in [QMMM] block - Scan QM atoms - Line 5 (QM2CUSTOMMETHOD)
[file orca_tools/Tool-Scanner/qcscan1.cpp, line 143]:
         Unknown error in QMMM block - check syntax!
         LEAVING ORCA



但是我 QM2CUSTOMMETHOD "B3LYP D3"
    QM2CUSTOMBASIS "def2-SVP def2/J" 这部分关键词是按照ORCA 5.0 手册中输入的，如下图，不知道我输入的命令哪里有错误，望老师们帮忙改正，谢谢！

wzkchem5

把D3挪到QM2CUSTOMBASIS里试试？

AuAuAu

wzkchem5 发表于 2025-4-14 15:01
把D3挪到QM2CUSTOMBASIS里试试？

试了以下两种命令，还是一样的报错，现推测可能是QM2CUSTOMMETHOD这个关键词不对，但手册里是这么写的，有点整不明白。
1.
!QM/QM2 B3LYP/G  D3 def2-TZVP def2/J RIJCOSX  noautostart miniprint nopop
!pal4
%qmmm
    QMAtoms {40:44}
    QM2CUSTOMMETHOD "B3LYP"
    QM2CUSTOMBASIS "def2-SVP def2/J  D3"
end

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2.
!QM/QM2 B3LYP/G  D3 def2-TZVP def2/J RIJCOSX  noautostart miniprint nopop
!pal8
%qmmm
    QMAtoms {40:44}
    QM2CUSTOMMETHOD "B3LYP D3 def2-SVP def2/J"
end

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pikachuupup

在QMAtoms {40:44}后面加个end

AuAuAu

pikachuupup 发表于 2025-4-14 16:19
在QMAtoms {40:44}后面加个end

老师好，我加了end后，错误提示变成了缺少xtb，如下，可是我的QM2用B3LYP 不用xtb，难道xtb无论用不用都要下吗

Preparing ONIOM calculation             ...         
WARNING: otool_xtb not available.
         Trying xtb instead   ... failed!
  ===> : Please provide the xtb executables in the same path as where the orca binaries are located.
         Aborting the run.

pikachuupup

AuAuAu 发表于 2025-4-14 16:40
老师好，我加了end后，错误提示变成了缺少xtb，如下，可是我的QM2用B3LYP 不用xtb，难道xtb无论用不用都 ...

By default ORCA uses the XTB method for the preparation of the QM2 topology. In order to use the default you need to make sure to have the otool_xtb binary in your ORCA PATH.
试一下用关键词更改默认选项，AutoFF_QM2_Method XTB