ORCA: singly-excited state calculation with over 1000 MOs

Author: berquist

ORCA/ORCA6.0/1509.in

@@ -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