Molcas Forum

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?