标题: 使用xtb连用ORCA做ONIOM计算报错 [打印本页] 作者Author: 清明雨上 时间: 2025-1-2 16:44 标题: 使用xtb连用ORCA做ONIOM计算报错 如题，我参照官网教程xtb连用ORCA做ONIOM计算报错，请各位大佬们帮忙看一下。
orca输入为：! opt LC-BLYP def2-TZVP def2/J! engrad
%maxcore 3000
%pal nprocs 64 end
%method
RangeSepEXX True # must be set
RangeSepMu 0.145346 # should not be set to 0.0 or below
RangeSepScal 0.8 # should sum to 1 with ACM-A and ACM-B
ACM 0.2 # ACM-A, ACM-B, ACM-C(same as B3LYP)
end
报错为
[ERROR] Program stopped due to fatal error
-4- Single point calculation terminated
-3- Could not setup high-level method
-2- extern_orca_checkOrca: Executable '/usr/bin/orca' is in the system path, is this the GNOME screen reader?
-1- restart_readRestart: Number of electron missmatch in restart file.