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#1 2023-03-11 02:46:42
- liujie2022
- Member
- Registered: 2022-08-30
- Posts: 15
Root numbers for CASSCF and RASSI
Dear Molcas users:
For the 4f^6 configuration, I get 7 septets, 140 quintets, 588 triplets and 490 siglets via the Weyl’s Formula. If I want to reduce the number of CIROOT for a balance between accuracy and efficiency, how should I set the keyword CIROOT for CASSCF and 'NR OF JOBIPHS' for RASSI? Is there a formula for reducing the root number?
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