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各位老师：
大家好！我用orca的AVAS初猜轨道计算CASSCF能量，发现能量有跳变，这种情况下该让任务继续跑。还是杀掉任务，读进当前产生的*gbw文件重新跑？
这是CASSCF能量变化情况：grep "E(CAS)" CASSCF.log
E(CAS)=-20673.943003486 Eh DE= 0.000000e+00
E(CAS)=-20674.613678226 Eh DE= -6.706747e-01
E(CAS)=-20674.847344446 Eh DE= -2.336662e-01
E(CAS)=-20674.902661836 Eh DE= -5.531739e-02
E(CAS)=-20674.936842363 Eh DE= -3.418053e-02
E(CAS)=-20674.963084583 Eh DE= -2.624222e-02
E(CAS)=-20674.976266455 Eh DE= -1.318187e-02
E(CAS)=-20674.979421392 Eh DE= -3.154937e-03
E(CAS)=-20674.982186670 Eh DE= -2.765278e-03
E(CAS)=-20674.982740123 Eh DE= -5.534531e-04
E(CAS)=-20674.982973532 Eh DE= -2.334083e-04
E(CAS)=-20674.983106253 Eh DE= -1.327219e-04
E(CAS)=-20674.983177732 Eh DE= -7.147870e-05
E(CAS)=-20674.983232460 Eh DE= -5.472772e-05
E(CAS)=-20674.983280329 Eh DE= -4.786927e-05
E(CAS)=-20674.983357890 Eh DE= -7.756074e-05
E(CAS)=-20674.983413524 Eh DE= -5.563402e-05
E(CAS)=-20674.983440144 Eh DE= -2.661988e-05
E(CAS)=-20674.983363674 Eh DE= 7.646975e-05
E(CAS)=-20674.982952399 Eh DE= 4.112755e-04
E(CAS)=-20674.982378765 Eh DE= 5.736335e-04
E(CAS)=-20674.982165508 Eh DE= 2.132569e-04
E(CAS)=-20674.982089953 Eh DE= 7.555542e-05
这个是CSPI能量 grep "Final CIPSI Energy Root" CASSCF.log
Final CIPSI Energy Root 0: -20673.942982741 EH
Final CIPSI Energy Root 0: -20673.943024231 EH
Final CIPSI Energy Root 0: -20674.614069263 EH
Final CIPSI Energy Root 0: -20674.613287190 EH
Final CIPSI Energy Root 0: -20674.847954668 EH
Final CIPSI Energy Root 0: -20674.846734224 EH
Final CIPSI Energy Root 0: -20674.903440350 EH
Final CIPSI Energy Root 0: -20674.901883321 EH
Final CIPSI Energy Root 0: -20674.937748728 EH
Final CIPSI Energy Root 0: -20674.935935997 EH
Final CIPSI Energy Root 0: -20674.963949293 EH
Final CIPSI Energy Root 0: -20674.962219873 EH
Final CIPSI Energy Root 0: -20674.977147953 EH
Final CIPSI Energy Root 0: -20674.975384958 EH
Final CIPSI Energy Root 0: -20674.980283191 EH
Final CIPSI Energy Root 0: -20674.978559593 EH
Final CIPSI Energy Root 0: -20674.983059641 EH
Final CIPSI Energy Root 0: -20674.981313699 EH
Final CIPSI Energy Root 0: -20674.983597267 EH
Final CIPSI Energy Root 0: -20674.981882980 EH
Final CIPSI Energy Root 0: -20674.983822134 EH
Final CIPSI Energy Root 0: -20674.982124929 EH
Final CIPSI Energy Root 0: -20674.983943990 EH
Final CIPSI Energy Root 0: -20674.982268517 EH
Final CIPSI Energy Root 0: -20674.983996490 EH
Final CIPSI Energy Root 0: -20674.982358974 EH
Final CIPSI Energy Root 0: -20674.984049863 EH
Final CIPSI Energy Root 0: -20674.982415057 EH
Final CIPSI Energy Root 0: -20674.984097636 EH
Final CIPSI Energy Root 0: -20674.982463022 EH
Final CIPSI Energy Root 0: -20674.984169317 EH
Final CIPSI Energy Root 0: -20674.982546463 EH
Final CIPSI Energy Root 0: -20674.984226271 EH
Final CIPSI Energy Root 0: -20674.982600776 EH
Final CIPSI Energy Root 0: -20674.984253282 EH
Final CIPSI Energy Root 0: -20674.982627005 EH
Final CIPSI Energy Root 0: -20674.984174797 EH
Final CIPSI Energy Root 0: -20674.982552552 EH
Final CIPSI Energy Root 0: -20674.983765172 EH
Final CIPSI Energy Root 0: -20674.982139625 EH
Final CIPSI Energy Root 0: -20674.983191202 EH
Final CIPSI Energy Root 0: -20674.981566328 EH
Final CIPSI Energy Root 0: -20674.982969423 EH
Final CIPSI Energy Root 0: -20674.981361593 EH
Final CIPSI Energy Root 0: -20674.982870646 EH
Final CIPSI Energy Root 0: -20674.981309260 EH
Final CIPSI Energy Root 0: -20674.982846326 EH
这个是我的输入文件：
1 ! X2C X2C-SVPall TightSCF moread # 第1行：计算指令
2 %pal # 第2行：并行设置
3 nprocs 32 # 第3行
4 end # 第4行：正确闭合%pal
5 %maxcore 10000 # 第5行：单行指令（无end！）
6 %moinp "AVAS_op.gbw"
7
8 %casscf
9 nel 20
10 norb 20
11 mult 3,1
12 nroots 1,1
13 maxiter 800
14 CIStep ICE
15 end
16 %basis # 第12行：基组设置
17 NewGTO Ir "X2C-TZVPall" end # 第13行
18 end # 第14行
19 *xyzfile 1 3 geo.xyz # 第15行：分子坐标文件
20
~
各位老师有什么建议？
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发表于 Post on 2026-1-29 09:44:35
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楼主 Author
，说“跳变”有些不准确，就是能量没有像我想的那样一直降低，而是在小数点第三位跳来跳去震荡，CIPSI能量和CAS都是这样。我担忧可能一直这样震荡下去。