Merge pull request #3 from nfaguirrec/ts

Ts

VERSION

@@ -1 +1 @@
-2.0
+2.1a

examples/testTS-C2/C.q0.m1-1.rxyz

@@ -0,0 +1,8 @@
+1
+Energy =   -37.7258911420
+  C            0.00000000          0.00000000          0.00000000
+
+FREQUENCIES 0
+
+SYMMETRY R3
+ELECTRONIC_STATE 1-D

examples/testTS-C2/C.q0.m3-1.rxyz

@@ -0,0 +1,8 @@
+1
+Energy =   -37.7791720550
+  C            0.00000000          0.00000000          0.00000000
+
+FREQUENCIES 0
+
+SYMMETRY R3
+ELECTRONIC_STATE 3-P

examples/testTS-C2/C2.m3c

@@ -0,0 +1,60 @@
+BEGIN EXCITATION_ENERGY_SCAN
+	excitationEnergy  =  0:12:25  # dE = 0.5 eV
+END EXCITATION_ENERGY_SCAN
+
+BEGIN GOPTIONS
+        systemRadius = 10.0
+        overlappingRadius = 0.2
+
+        useRandomWalkers = FALSE
+        randomWalkStepRadius = 1.0
+
+        useZPECorrection = FALSE
+        useSpinConservationRules = FALSE
+
+        angularMomentumCouplingScheme = JJL
+END GOPTIONS
+
+BEGIN MARKOV_CHAIN
+	task = 5*V,T,R,S:0,5*V,T,R,S:-1:1
+        burnInFraction = 0.1
+
+	reactives = C2(s1)
+        excitationEnergy = 7.0
+
+        tracking = energy
+        numberOfExperiments = 3
+        numberOfEvents = 10000
+        historyFileFrequency = 1
+
+        energyHistoryFile = energy.dat
+        weightHistoryFile = weight.dat
+        histogramFile = histogram.dat
+END MARKOV_CHAIN
+
+BEGIN FRAGMENTS_DATABASE
+
+	store = .
+	reference = C2(s1)
+
+	#---------------------------------------------------------------------------
+	#  Label    Z  M WL  SYM          geomFile         Eelec           maxVib
+	#---------------------------------------------------------------------------
+           C(s1)    0  1  5    0    C.q0.m1-1.rxyz  -1026.574168                     #          R3(1-D)
+           C(t1)    0  3  3    0    C.q0.m3-1.rxyz  -1028.024016                     #          R3(3-P)
+          C2(s1)    0  1  1    2   C2.q0.m1-1.rxyz  -2062.151541      C(t1)+C(t1)    #    6.10  D*H(1-SGG)
+          C2(t1)    0  3  2    2   C2.q0.m3-1.rxyz  -2062.058719      C(t1)+C(t1)    #    6.01  D*H(3-PIU)
+	#---------------------------------------------------------------------------
+END FRAGMENTS_DATABASE
+
+BEGIN TRANSITION_STATES_DATABASE
+
+ 	store = .
+
+	#---------------------------------------------------------------------------------------------
+	#  Label    Z  M WL  SYM          geomFile         Eelec        maxVib     TS
+	#---------------------------------------------------------------------------------------------
+         C2ts(s1)   0  1  1    2 C2ts.q0.m1-1.rxyz  -2054.151541   C(s1)+C(s1)  C2(s1)<-->C(t1)+C(t1)  #    8.10  D*H(1-SGG)
+         C2ts(s2)   0  1  1    2 C2ts.q0.m1-1.rxyz  -2054.151541   C(s1)+C(s1)  C2(t1)<-->C(t1)+C(t1)  #    8.10  D*H(1-SGG)
+	#---------------------------------------------------------------------------------------------
+END TRANSITION_STATES_DATABASE

examples/testTS-C2/C2.q0.m1-1.rxyz

@@ -0,0 +1,10 @@
+2
+Energy =   -75.7826438160
+    C    0.623543    0.000000    0.000000
+    C   -0.623543    0.000000    0.000000
+
+FREQUENCIES 1
+1872.9045
+
+SYMMETRY D*H
+ELECTRONIC_STATE 1-SGG

examples/testTS-C2/C2.q0.m3-1.rxyz

@@ -0,0 +1,10 @@
+2
+Energy =   -75.7792326870
+    C    0.650535    0.000000    0.000000
+    C   -0.650535    0.000000    0.000000
+
+FREQUENCIES 1
+1693.6178
+
+SYMMETRY D*H
+ELECTRONIC_STATE 3-PIU

examples/testTS-C2/C2ts.q0.m1-1.rxyz

@@ -0,0 +1,10 @@
+2
+Energy =   -75.4886493524808
+    C    0.823543    0.000000    0.000000
+    C   -0.823543    0.000000    0.000000
+
+FREQUENCIES 1
+1872.9045
+
+SYMMETRY D*H
+ELECTRONIC_STATE 1-SGG

examples/testTS-C2/C3.m3c

@@ -0,0 +1,71 @@
+BEGIN EXCITATION_ENERGY_SCAN
+	excitationEnergy  =  0:20:21  # dE = 1.0 eV
+END EXCITATION_ENERGY_SCAN
+
+BEGIN GOPTIONS
+        systemRadius = 10.0
+        overlappingRadius = 0.2
+
+        useRandomWalkers = FALSE
+        randomWalkStepRadius = 1.0
+
+        useZPECorrection = FALSE
+        useSpinConservationRules = FALSE
+
+        angularMomentumCouplingScheme = JJL
+# 	debugLevel = 2
+END GOPTIONS
+
+BEGIN MARKOV_CHAIN
+	task = 5*V,T,R,S:0,5*V,T,R,S:-1:1
+        burnInFraction = 0.0
+
+# 	reactives = C3(s1)
+	reactives = C(t1)+C2(s1)
+        excitationEnergy = 20.0
+
+        tracking = energy
+
+#         numberOfExperiments = 6
+#         numberOfEvents = 100000
+        numberOfExperiments = 3
+#         numberOfEvents = 50000
+        numberOfEvents = 30000
+        historyFileFrequency = 100
+
+#        geometryHistoryFilePrefix = geom
+        energyHistoryFile = energy.dat
+        weightHistoryFile = weight.dat
+#        JHistoryFile = J.dat
+#        LHistoryFile = L.dat
+        histogramFile = histogram.dat
+END MARKOV_CHAIN
+
+BEGIN FRAGMENTS_DATABASE
+
+	store = .
+	reference = C3(s1)
+
+	#--------------------------------------------------------------------------------------
+	#  Label    Z  M WL  SYM          geomFile         Eelec     maxVib
+	#--------------------------------------------------------------------------------------
+           C(s1)    0  1  5    1    C.q0.m1-1.rxyz  -1026.574168                      #           ¹D (2s²2p²) 
+           C(t1)    0  3  3    1    C.q0.m3-1.rxyz  -1028.024016                      #           ³P (2s²2p²)
+
+          C2(s1)    0  1  1    2   C2.q0.m1-1.rxyz  -2062.151541     C(t1)+C(t1)      # 6.10351   ^1\Sigma_g^+
+          C2(t1)    0  3  2    2   C2.q0.m3-1.rxyz  -2062.058719     C(t1)+C(t1)      # 6.01069   ^3\Pi_u     
+
+          C3(s1)    0  1  1    2   C3.q0.m1-1.rxyz  -3097.545476     C(t1)+C2(s1)     # 7.36992   D*H, 1-SGG
+	#--------------------------------------------------------------------------------------
+END FRAGMENTS_DATABASE
+
+BEGIN TRANSITION_STATES_DATABASE
+
+	store = .
+
+	#--------------------------------------------------------------------------------------
+	#  Label    Z  M WL  SYM          geomFile         Eelec     maxVib     TS
+	#--------------------------------------------------------------------------------------
+          C2(ts1)   0  1  1    2 C2ts.q0.m1-1.rxyz  -2064.151541        4.0     C2(s1)<-->C(t1)+C(t1)
+	#--------------------------------------------------------------------------------------
+END TRANSITION_STATES_DATABASE

examples/testTS-C2/C3.q0.m1-1.rxyz

@@ -0,0 +1,14 @@
+3
+Energy =   -113.8326552900
+    C    1.290898    0.000000   -0.000000
+    C   -0.000000   -0.000000    0.000000
+    C   -1.290898    0.000000   -0.000000
+
+FREQUENCIES 4
+154.6817
+154.6817
+1226.0212
+2119.4308
+
+SYMMETRY D*H
+ELECTRONIC_STATE 1-SGG