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I am trying to run an exciation energy calculation for a lithium atom. Is there a way to force the initial HF calculation to follow a specific excited state configuration, i.e. to skip or leave some shells empty?

For example, I want to compute the energy of the state "1s2 3s1" so 2s orbital is skipped, but I received an error message:

OCC input inconsistent with ms2

My input section looks like:

occ,1.1,3.1;WF,3,1,1;
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    $\begingroup$ You should give more details like the software you use or how your input file looks. In this way it is hard to help you. Questions like this depends most of the software. $\endgroup$
    – Andrea
    Aug 10, 2022 at 11:36
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    $\begingroup$ @Andrea based on the tag for the question, I assume they are using molpro $\endgroup$
    – Tyberius ♦
    Aug 19, 2022 at 1:45
  • $\begingroup$ Hi Andrea and Tyberius, sorry for the late reply, my problem is already solved, thank you! $\endgroup$
    – ZHIBO LIU
    Aug 19, 2022 at 16:14
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    $\begingroup$ If you found a solution, you can also add it as an answer on this post. $\endgroup$
    – Tyberius ♦
    Aug 20, 2022 at 19:37

1 Answer 1

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The author of the question found a solution:

"Hi Andrea and Tyberius, sorry for the late reply, my problem is already solved, thank you!"

If anyone (including the author of the question) would like to write an answer, they're welcome to flag for this answer to be removed.

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