qmd tddft test case

QA/tests/qmd_tddft/qmd_tddft.nw

@@ -0,0 +1,52 @@
+#
+# water - S0 HF/6-31G* geometry
+# ground state HF/6-31G* MD
+# time step = 10 a.u.
+# number of steps = 200
+# Berendsen thermostat, default tau
+# 200 K
+# translations and rotations every 10 steps
+# random seed set to 12345
+#
+start qmd_tddft
+echo
+
+geometry noautosym noautoz
+ O   0.00000000    -0.01681748     0.11334792
+ H   0.00000000     0.81325914    -0.34310308
+ H   0.00000000    -0.67863597    -0.56441201
+end
+
+basis
+  * library 6-31G*
+end
+
+dft
+ xc b3lyp
+end
+
+qmd
+ nstep_nucl  15
+ dt_nucl     10.d0
+ targ_temp   200.d0
+ com_step    10
+ rand_seed   12345
+ thermostat  berendsen
+# calculate properties and tddft as defined in 
+#   -- the properties block every 5 steps
+#   -- the tddft block every 3 steps
+ property 5
+ tddft 3
+end
+
+property
+ dipole
+ shielding 1 1
+end
+
+tddft
+ nroots 2
+ notriplet
+end
+
+task dft qmd