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Fix SS-CASPT2 with MULT bug

stefabat requested to merge fix-mult into master

Fix input bug for SS-CASPT2 calculations using the MULT keyword (see https://molcasforum.univie.ac.at/viewtopic.php?pid=3094#p3094). If the user asks for a SS-CASPT2 calculation with MULT = 1 <iState>, the calculation now runs normally as documented in the manual. The same is not true for XMUL and RMUL, since these cases are treated differently under the hood. However, no reference to SS-CASPT2 is done under the XMUL and RMUL keywords in the manual.

  • Documentation updated or not needed.
  • Test created or not needed.
  • Attribution in source files and CONTRIBUTORS.md updated if necessary.
Edited by stefabat

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