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本帖最后由 BinWang 于 2026-2-20 20:10 编辑
各位老师！
大家好！我按照王老师推荐的文献(http://bbs.keinsci.com/thread-58112-1-1.html)同样的设置了输入文件出现了报错，从报错来看CASSCF计算应该已经结束了，我怀疑是内存太小报错了，这个任务已经跑了接近两个月了，各位老师有没有办法续算，或者提点别的建议？我的输出文件末尾是：
5
97826 Checking configurations ... done
97827 Determining NSOMO,NDOMO and NVMO ... done
97828 Building up the tree ... done
97829 Building N-1 electron tree ... done
97830 Building RI configuration space ... done
97831 Analyzing the RI configuration space ... done
97832 Determining NDOMO,NSOMO,NVMO for RI space ... done
97833 Determination of address arrays ... done
97834 Looking for max. no of open shells ... done
97835 Setting up coupling coefficient container ... done
97836 Now recording sub-block dimensions ... done
97837
97838 Memory used for TGeneralCI arrays = 1827.3 MB
97839 Original space = 1.8 MB
97840 RI space = 99.4 MB
97841 Address arrays = 372.0 MB
97842 Coupling coeffs = 1354.0 MB
97843 Multiplicity ... 1
97844 # of electrons ... 20
97845 # of orbitals ... 20
97846 # of roots requested ... 3
97847 Configuration space:
97848 # of configurations ... 451176
97849 # of CSF's ... 3465457
97850 # of rejected configurations ... 0
97851 Min. # of SOMOs ... 0
97852 Max. # of SOMOs ... 12
97853 Max. # of DOMOs ... 10
97854 Max. # of VMOs ... 10
97855 RI Configuration space:
97856 # of configurations ... 22339668
97857 # of CSF's ... 285535442
97858 # of rejected configurations ... 0
97859 Min. # of SOMOs ... 0
97860 Max. # of SOMOs ... 16
97861 Max. # of DOMOs ... 10
97862 Max. # of VMOs ... 10
97863 (N-1) Electron Configuration space:
97864 # of configurations ... 37368719
97865 CSF dimensions:
97866 0 SOMOs give 1 CSFs
97867 2 SOMOs give 1 CSFs
97868 4 SOMOs give 2 CSFs
97869 6 SOMOs give 5 CSFs
97870 8 SOMOs give 14 CSFs
97871 10 SOMOs give 42 CSFs
97872 12 SOMOs give 132 CSFs
97873
97874
97875 PROPERTIES-SETTINGS:
97876 Spin orbit coupling ... true
97877 QDPT diagonal energies ... NEVPT2 energies
97878
97879
97880 ==========================================
97881 CASSCF UV, CD spectra and dipole moments
97882 ==========================================
97883
97884 ----------------------------------------------------------------------------------------------------
97885 ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS
97886 ----------------------------------------------------------------------------------------------------
97887 Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ
97888 (eV) (cm-1) (nm) (au**2) (au) (au) (au)
97889 ----------------------------------------------------------------------------------------------------
97890 0-3A -> 1-3A 1.153845 9306.4 1074.5 0.001199228 0.04242 0.05081 0.18024 -0.08577
97891 0-3A -> 2-3A 1.851484 14933.2 669.6 0.188408298 4.15357 -0.21903 -2.01063 0.25092
97892
97893 ------------------------------------------------------------------------------------------
97894 CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS
97895 ------------------------------------------------------------------------------------------
97896 Transition Energy Energy Wavelength R MX MY MZ
97897 (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au)
97898 ------------------------------------------------------------------------------------------
97899 0-3A -> 1-3A 1.153845 9306.4 1074.5 -16.43901 -0.07180 0.12564 -0.18506
97900 0-3A -> 2-3A 1.851484 14933.2 669.6 38.48571 0.01399 0.05825 0.15367
97901
97902
97903 =====================================================================
97904 CASSCF (NEVPT2 diagonal energies) UV, CD spectra and dipole moments
97905 =====================================================================
97906
97907 ----------------------------------------------------------------------------------------------------
97908 ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS
97909 ----------------------------------------------------------------------------------------------------
97910 Transition Energy Energy Wavelength fosc(D2) D2 DX DY DZ
97911 (eV) (cm-1) (nm) (au**2) (au) (au) (au)
97912 ----------------------------------------------------------------------------------------------------
97913 0-3A -> 1-3A 1.493837 12048.6 830.0 0.001552592 0.04242 0.05081 0.18024 -0.08577
97914 0-3A -> 2-3A 2.160619 17426.6 573.8 0.219866156 4.15357 -0.21903 -2.01063 0.25092
97915
97916 ------------------------------------------------------------------------------------------
97917 CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS
97918 ------------------------------------------------------------------------------------------
97919 Transition Energy Energy Wavelength R MX MY MZ
97920 (eV) (cm-1) (nm) (1e40*cgs) (au) (au) (au)
97921 ------------------------------------------------------------------------------------------
97922 0-3A -> 1-3A 1.493837 12048.6 830.0 -16.43901 -0.07180 0.12564 -0.18506
97923 0-3A -> 2-3A 2.160619 17426.6 573.8 38.48571 0.01399 0.05825 0.15367
97924
97925 ==============================
97926 CASSCF RELATIVISTIC PROPERTIES
97927 ==============================
97928
97929 Checking configurations ... done
97930 Determining NSOMO,NDOMO and NVMO ... done
97931 Building up the tree ... done
97932 Building N-1 electron tree ... done
97933 Building RI configuration space ... done
97934 Analyzing the RI configuration space ... done
97935 Determining NDOMO,NSOMO,NVMO for RI space ... done
97936 Removing invalid configurations from RI space ... done
97937 Determination of address arrays ... Looking for max. no of open shells ... done
97938 Setting up coupling coefficient container ... Memory for address arrays ... done
97939 Make address arrays ... done
97940 Memory for buffers ... done
97941 Setting up spin-function prototypes ... 2 4 6 8 10 12 14 16 2 4 6 8 10 12 14 16 done
97942 Number of open shells ... 2
97943 domo->virtual excitations ... done
97944 domo->somo excitations ... done
97945 somo->virtual excitations ... done
97946 somo->somo excitations ... done
97947 Number of open shells ... 4
97948 domo->virtual excitations ... done
97949 domo->somo excitations ... done
97950 somo->virtual excitations ... done
97951 somo->somo excitations ... done
97952 Number of open shells ... 6
97953 domo->virtual excitations ... done
97954 domo->somo excitations ... done
97955 somo->virtual excitations ... done
97956 somo->somo excitations ... done
97957 Number of open shells ... 8
97958 domo->virtual excitations ... done
97959 domo->somo excitations ... done
97960 somo->virtual excitations ... done
97961 somo->somo excitations ... done
97962 Number of open shells ... 10
97963 domo->virtual excitations ... done
97964 domo->somo excitations ... done
97965 somo->virtual excitations ... done
97966 somo->somo excitations ... done
97967 Number of open shells ... 12
97968 domo->virtual excitations ... done
97969 domo->somo excitations ... done
97970 somo->virtual excitations ... done
97971 somo->somo excitations ... done
97972 Number of open shells ... 14
97973 domo->virtual excitations ...
97974 ORCA finished by error termination in CASSCF
97975 Calling Command: mpirun -np 20 /public/home/wk/soft/orca_611/orca_casscf_mpi --property CASSCF.casinp.tmp CASSCF
97976 [file orca_tools/qcmsg.cpp, line 394]:
97977 .... aborting the run
97978
我的输入文件是：
! X2C X2C-SVPall FIC-NEVPT2 moread # 第1行：计算指令
2 %pal # 第2行：并行设置
3 nprocs 20 # 第3行
4 end # 第4行：正确闭合%pal
5 %maxcore 24000 # 第5行：单行指令（无end！）
6 %moinp "CASSCF_2.gbw"
7
8 %basis
9 NewGTO Ir "X2C-TZVPall" end
10 auxc "autoaux"
11 end
12
13 %casscf
14 nel 20
15 norb 20
16 mult 3,1
17 nroots 3,3
18 #maxiter 800
19 trafostep ri
20 ptsettings casci_approx true d4step fly end
21 CIStep ICE
22 rel
23 dosoc true
24 printlevel 3
25 end
26 ci
27 maxiter 400
28 maxdim 20
29 end
30 end
31
32
33
34 *xyzfile 1 1 geo.xyz # 第15行：分子坐标文件
35
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