Fix SS-CASPT2 with MULT bug
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