标题: ORCA使用DMRG-CASSCF方法计算单点能报错 [打印本页] 作者Author: 超级菜的菜鸟 时间: 2025-11-26 16:06 标题: ORCA使用DMRG-CASSCF方法计算单点能报错 各位老师好，我在用DMRG-CASSCF方法算铁复合物单点能的时候出现以下报错：
------------------
INITIAL GUESS DONE ( 1.4 sec)
------------------
**** ENERGY FILE WAS UPDATED (geom_006.en.tmp) ****
Finished Guess after 2.2 sec
Maximum memory used throughout the entire GUESS-calculation: 40.0 MB
************************************************************
* Program running with 32 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------
ORCA-CASSCF
-------------------------------------------------------------------------------
[file orca_tools/Tool-CI/qcciinp.cpp, line 454, Process 0]: Error (DMRG): number of Sweep_iteration less than Num_schedule
ORCA finished by error termination in CASSCF
Calling Command: mpirun -np 32 /opt/hpc4you/apps/orca_6_1_0_linux_x86-64_shared_openmpi418_avx2/orca_casscf_mpi --energy geom_006.casinp.tmp geom_006
[file orca_tools/qcmsg.cpp, line 394]:
.... aborting the run
我的输入文件是：
! def2-svp SlowConv
%pal
nprocs 32
end
%maxcore 18000
%casscf
nel 30
norb 32
cistep DMRGCI
dmrg
MaxM 2000
end
end
%scf
MAXITER 750
DirectResetFreq=1
Thresh 1e-12 TCut 1e-14
end
在orca手册中没有找到Num_schedule的相关信息， 请问各位老师要怎么解决这个问题呢
作者Author: wzkchem5 时间: 2025-11-26 17:31 https://www.faccts.de/docs/orca/ ... lization-group-dmrg
BLOCK is platform dependent and several crashes have been reported in the past. Please contact the BLOCK developers when you are affected.
我怀疑你这个属于platform-dependent behavior，可以和BLOCK的开发者联系，或搜索现有的报错解决方法。如果解决不了，建议改用ICE，ICE是ORCA原生支持的方法，没有兼容性问题作者Author: 超级菜的菜鸟 时间: 2025-11-26 18:09