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ORCA: singly-excited state calculation with over 1000 MOs #229

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ORCA: singly-excited state calculation with over 1000 MOs #229

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13 changes: 13 additions & 0 deletions ORCA/ORCA6.0/1509.in
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Original file line number Diff line number Diff line change
@@ -0,0 +1,13 @@
! zindo/s printbasis normalprint XYZFILE SP noautostart
%maxcore 40000

%output
print[p_mos] true
print[P_Overlap] true
end

%tddft
nroots 50
end

* xyzfile 0 1 1509.xyz
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