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qsimulate-open / bagel

Brilliantly Advanced General Electronic-structure Library
GNU General Public License v3.0
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How to get converged Lagrange multiplier in CASSCF #273

Closed lizhuzh closed 4 months ago

lizhuzh commented 9 months ago

Hi bagel developers,

Is there anyway to modify the source code so that it can print out the converged Lagrange multiplier for coupled perturbed (single state or state-averaged) CASSCF equation? If so, which section should I take a look at?

Thanks in advance, Lizhu

shiozaki commented 4 months ago

There is no official way of doing it, although you can hack the code to dump it. Unfortunately, we cannot provide fee-free user support. You may want to write to some of the BAGEL developers in academia.