Improved example C2 with transition state

nfaguirrec · Mar 14, 2020 · 77037da · 77037da
1 parent 2428b85
commit 77037da
Show file tree

Hide file tree

Showing 11 changed files with 265 additions and 27 deletions.
diff --git a/examples/TS/C.q0.m1-1.rxyz → examples/testTS-C2/C.q0.m1-1.rxyz b/examples/TS/C.q0.m1-1.rxyz → examples/testTS-C2/C.q0.m1-1.rxyz
diff --git a/examples/TS/C.q0.m3-1.rxyz → examples/testTS-C2/C.q0.m3-1.rxyz b/examples/TS/C.q0.m3-1.rxyz → examples/testTS-C2/C.q0.m3-1.rxyz
diff --git a/examples/TS/C2.m3c → examples/testTS-C2/C2.m3c b/examples/TS/C2.m3c → examples/testTS-C2/C2.m3c
@@ -13,31 +13,22 @@ BEGIN GOPTIONS
         useSpinConservationRules = FALSE
 
         angularMomentumCouplingScheme = JJL
-	debugLevel = 3
 END GOPTIONS
 
 BEGIN MARKOV_CHAIN
 	task = 5*V,T,R,S:0,5*V,T,R,S:-1:1
-        burnInFraction = 0.0
+        burnInFraction = 0.1
 
 	reactives = C2(s1)
         excitationEnergy = 7.0
 
-        tracking = weight
-
-#         numberOfExperiments = 6
-#         numberOfEvents = 100000
+        tracking = energy
         numberOfExperiments = 3
-#         numberOfEvents = 50000
-        numberOfEvents = 5000
-#        historyFileFrequency = 100
+        numberOfEvents = 10000
         historyFileFrequency = 1
 
-#        geometryHistoryFilePrefix = geom
         energyHistoryFile = energy.dat
         weightHistoryFile = weight.dat
-#        JHistoryFile = J.dat
-#        LHistoryFile = L.dat
         histogramFile = histogram.dat
 END MARKOV_CHAIN
 
@@ -46,24 +37,24 @@ BEGIN FRAGMENTS_DATABASE
 	store = .
 	reference = C2(s1)
 
-	#--------------------------------------------------------------------------------------
-	#  Label    Z  M WL  SYM          geomFile         Eelec     maxVib
-	#--------------------------------------------------------------------------------------
-           C(s1)    0  1  3    1    C.q0.m3-1.rxyz            2.5                      #       ³P (2s²2p²)
-           C(t1)    0  3  3    1    C.q0.m3-1.rxyz            3.0                      #       ³P (2s²2p²)
-          C2(s1)    0  1  1    2   C2.q0.m1-1.rxyz            0.0     C(t1)+C(t1)      # 6.0   ^1\Sigma_g^+
-	#--------------------------------------------------------------------------------------
+	#---------------------------------------------------------------------------
+	#  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
-	#--------------------------------------------------------------------------------------
-	  C2(ts1)   0  1  1    2 C2ts.q0.m1-1.rxyz           7.0        4.0     C2(s1)<-->C(s1)+C(s1)
-          C2(ts2)   0  1  1    2 C2ts.q0.m1-1.rxyz          20.0        4.0     C2(s1)<-->C(s1)+C(t1)
-          C2(ts3)   0  1  1    2 C2ts.q0.m1-1.rxyz          20.0        4.0     C2(s1)<-->C(t1)+C(t1)
-	#--------------------------------------------------------------------------------------
+	#---------------------------------------------------------------------------------------------
+	#  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
diff --git a/examples/TS/C2.q0.m1-1.rxyz → examples/testTS-C2/C2.q0.m1-1.rxyz b/examples/TS/C2.q0.m1-1.rxyz → examples/testTS-C2/C2.q0.m1-1.rxyz
diff --git a/examples/TS/C2.q0.m3-1.rxyz → examples/testTS-C2/C2.q0.m3-1.rxyz b/examples/TS/C2.q0.m3-1.rxyz → examples/testTS-C2/C2.q0.m3-1.rxyz
diff --git a/examples/TS/C2ts.q0.m1-1.rxyz → examples/testTS-C2/C2ts.q0.m1-1.rxyz b/examples/TS/C2ts.q0.m1-1.rxyz → examples/testTS-C2/C2ts.q0.m1-1.rxyz
@@ -1,5 +1,5 @@
 2
-Energy =   -75.8561424407255
+Energy =   -75.4886493524808
     C    0.823543    0.000000    0.000000
     C   -0.823543    0.000000    0.000000
 

diff --git a/examples/TS/C3.m3c → examples/testTS-C2/C3.m3c b/examples/TS/C3.m3c → examples/testTS-C2/C3.m3c
diff --git a/examples/TS/C3.q0.m1-1.rxyz → examples/testTS-C2/C3.q0.m1-1.rxyz b/examples/TS/C3.q0.m1-1.rxyz → examples/testTS-C2/C3.q0.m1-1.rxyz
diff --git a/examples/testTS-C2/breakDownCurves.png b/examples/testTS-C2/breakDownCurves.png
diff --git a/examples/testTS-C2/energyLandscape.png b/examples/testTS-C2/energyLandscape.png
diff --git a/examples/testTS-C2/energyLandscape.svg b/examples/testTS-C2/energyLandscape.svg