%casscf
nel 20
norb 20
mult 3,1
nroots 1,1
# weights 0.5, 0.5
maxiter 800
rel
dosoc true
end
PrintLevel 4
end
#%cpcm smd true
# SMDsolvent "water"
#end
%basis # 第12行：基组设置
NewGTO Ir "X2C-TZVPall" end # 第13行
end # 第14行
*xyzfile 1 3 geo.xyz # 第15行：分子坐标文件
读完波函数以后出现报错：
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: AVAS_op.gbw
Input Geometry matches current geometry (good)
Input basis set matches current basis set (good)
Occupation numbers will be reassigned to an Aufbau configuration
MOs were renormalized
Gram-Schmidt orthogonalization of all MOs with pivot on actives
------------------
INITIAL GUESS DONE ( 9.7 sec)
------------------
**** ENERGY FILE WAS UPDATED (CASSCF.en.tmp) ****
Finished Guess after 10.1 sec
Maximum memory used throughout the entire GUESS-calculation: 100.3 MB
************************************************************
* Program running with 32 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------
ORCA-CASSCF
-------------------------------------------------------------------------------
Building the CAS space ...
ORCA finished by error termination in CASSCF
Calling Command: mpirun -np 32 /public/home/wk/soft/orca610/bin/orca_casscf_mpi --energy CASSCF.casinp.tmp CASSCF
[file orca_tools/qcmsg.cpp, line 394]:
.... aborting the run
SCF.log" 915L, 50445C 915
请问各位老师有什么办法？ 作者Author: -HMDS- 时间: 9 hour ago
我严重怀疑是因为CAS构建求解器的时候爆了，CAS(20,20)未免有点太大了，什么体系需要算这么大的活性空间啊。。。