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MRCI supporting

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EnzoMonino 2022-06-10 10:13:42 +02:00
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commit f9e300c3eb
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Manuscript/sup-CBD.tex
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@ -220,7 +220,8 @@ CASPT2(4,4) & $-1.16$ & \alert{$-0.021$} & $-0.202$ & $0.034$ & $-0.016$ & $0.00
%XMS-CASPT2(4,4) & & & & $-0.035$ & & & \\
SC-NEVPT2(4,4) & $0.30$ & \alert{$-0.054$} & $-0.703$ & $0.070$ & $-0.120$ & $-0.072$ & $-0.794$ \\
PC-NEVPT2(4,4) & $0.31$ & \alert{$-0.051$} & $-0.757$ & $0.045$ & $-0.118$ & $-0.097$ & $-0.846$ \\
%MRCI(4,4) & & $0.106$ & $0.553$ & $0.121$ & $0.127$ & $0.324$ & $0.381$ \\[0.1cm]
\alert{MRCI(4,4)} & & $0.135$ & $0.553$ & $0.232$ & $0.127$ & $0.324$ & $0.566$ \\
\alert{MRCI(4,4)+Q} & & $0.086$ & $0.217$ & $0.121$ & $0.075$ & $0.167$ & $0.205$ \\
CASSCF(12,12) & $2.66$ & \alert{$0.253$} & $0.719$ & $0.179$ & $0.226$ & $0.443$ & $0.785$ \\
CASPT2(12,12) & $-0.42$& \alert{$0.047$} & $0.058$ & $0.005$ & $0.039$ & $0.038$ & $0.077$ \\
%XMS-CASPT2(12,12) & & & & $-0.090$ & & & \\