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7 votes

Choosing an active space for CASSCF using Molpro

As a developer of MOKIT, I would like to recommend the automatic CASSCF computation using the automr utility in MOKIT. We do not need to manually choose/permute ...
jxzou's user avatar
  • 806
6 votes

Choosing an active space for CASSCF using Molpro

First of all, your syntax isn't exactly the way the MOLPRO manual for the CASSCF program (called "Multi") instructs: OCC,n1,n2,…,n8; CLOSED,n1,n2,…,n8 ...
Nike Dattani - No Free Time's user avatar

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