orca中如何设定调节长程泛函里面的w值

sqpc

老师们，麻烦给个关键词，非常感谢

让你变成回忆

1. ! RKS CAM-B3LYP SVP RIJONX def2/J
   
2. %method
   
3. RangeSepEXX True # must be set
   
4. RangeSepMu 0.25 # should not be set to 0.0 or below
   
5. RangeSepScal 0.7 # should sum to 1 with ACM-A and ACM-B
   
6. ACM 0.2, 0.1, 1.0 # ACM-A, ACM-B, ACM-C
   
7. end
   
8. * xyz 0 1
   
9. H 0.0 0.0 0.0
   
10. H 0.0 0.0 0.7
    
11. *

复制代码

选自ORCA 4.2手册的Page 392

sqpc

让你变成回忆 发表于 2019-8-14 08:55
选自ORCA 4.2手册的Page 392

非常感谢