update

F2_cc-pvdz/pes_ooCIo2.5.dat

@@ -2,7 +2,7 @@
 1.0         -198.79407622
 1.05        -198.88569475
 1.1         -198.95111686
-1.15        -198.99751854
+1.15        -198.99823375
 1.2         -199.02945917
 1.25        -199.05233009
 1.3         -199.06640451
@@ -12,3 +12,4 @@
 1.5         -199.07821879
 1.55        -199.07544215
 1.6         -199.06868120
+1.65        -199.06805953

F2_cc-pvdz/pes_s4.dat

@@ -17,4 +17,17 @@
 1.8         -199.06723682
 1.9         -199.06084170
 2.0         -199.05555123
-2.1         -199.05143880
+2.1         -199.05143395
+2.2         -199.04838420
+2.3         -199.04621682
+2.4         -199.04472869
+2.5         -199.04373300
+2.6         -199.04307703
+2.7         -199.04264385
+2.8         -199.04239023
+2.9         -199.04710349
+3.0         -199.04175269
+3.1         -199.04172893
+3.2         -199.04169377
+3.3         -199.04169568
+3.4         -199.04174708

F2_cc-pvdz/plot_error.gnu

@@ -81,6 +81,8 @@ set format y ""
 
 plot '< paste pes_fci.dat pes_rhf.dat'      using 1:($4-$2) w l ls 1 notitle, \
      '< paste pes_fci.dat pes_ooCISD.dat'   using 1:($4-$2) w l ls 3 notitle, \
+     '< paste pes_fci.dat pes_ooCIs0.dat'   using 1:($4-$2) w l ls 8 notitle, \
+     '< paste pes_fci.dat pes_ooCIs2.dat'   using 1:($4-$2) w l ls 8 notitle, \
      '< paste pes_fci.dat pes_ooCIo1.dat'   using 1:($4-$2) w l ls 4 notitle, \
      '< paste pes_fci.dat pes_ooCIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \
      '< paste pes_fci.dat pes_ooCIo2.dat'   using 1:($4-$2) w l ls 4 notitle, \

F2_cc-pvdz/plot_pes.gnu

@@ -115,6 +115,8 @@ set label 30 'FCI' at 7.3,-199.067 rotate by r(a) center tc ls 2 #font 'Verdana,
 
 plot 'pes_rhf.dat'      w l ls 1 notitle, \
      'pes_ooCISD.dat'   w l ls 3 notitle, \
+     'pes_ooCIs0.dat'   w l ls 8 notitle, \
+     'pes_ooCIs2.dat'   w l ls 8 notitle, \
      'pes_ooCIo1.dat'   w l ls 4 notitle, \
      'pes_ooCIo1.5.dat' w l ls 5 notitle, \
      'pes_ooCIo2.dat'   w l ls 4 notitle, \

H8_cc-pvdz/pes_ooCIo1.dat

@@ -1,73 +1,72 @@
-1.0           -3.37929557
+1.0           -3.37929168
-1.1           -3.74202831
+1.1           -3.74202673
-1.2           -3.99219453
+1.2           -3.99219347
-1.3           -4.16348700
+1.3           -4.16348629
-1.4           -4.27842383
+1.4           -4.27842406
-1.5           -4.35267751
+1.5           -4.35267741
-1.6           -4.39745871
+1.6           -4.39745503
-1.7           -4.41983860
+1.7           -4.41983614
-1.75          -4.42483949
+1.75          -4.42483876
-1.8           -4.42642854
+1.8           -4.42674620
-1.85          -4.42510914
+1.85          -4.42543368
-1.9           -4.42164116
+1.9           -4.42131205
-1.95          -4.41574328
+1.95          -4.41574261
-2.0           -4.40806196
+2.0           -4.40806201
-2.05          -4.39888236
+2.05          -4.39888245
-2.1           -4.38844700
+2.1           -4.38844701
-2.15          -4.37697014
 2.2           -4.36463605
 2.25          -4.35160645
-2.3           -4.33802094
+2.3           -4.33802093
-2.4           -4.30962834
+2.4           -4.30962837
-2.5           -4.28017620
+2.5           -4.28017619
 2.6           -4.25022479
-2.7           -4.22022010
+2.7           -4.22022007
 2.8           -4.19050008
-2.9           -4.16131470
+2.9           -4.16131469
 3.0           -4.13284500
 3.1           -4.10521666
-3.2           -4.07851248
+3.2           -4.07851247
-3.3           -4.05277983
+3.3           -4.05277982
-3.4           -4.02804056
+3.4           -4.02804057
-3.5           -3.90881540
+3.5           -4.00429701
-3.6           -3.98153577
+3.6           -3.98153578
-3.7           -3.90642832
+3.7           -3.95973517
-3.8           -3.85221936
+3.8           -3.73769107
-3.9           -3.83580483
+3.9           -3.91889778
-4.0           -3.82072758
+4.0           -3.84192657
-4.1           -3.80578873
+4.1           -3.82337756
-4.2           -3.73994722
+4.2           -3.80614642
-4.3           -3.72346894
+4.3           -3.79000195
-4.4           -3.70780332
+4.4           -3.77479815
-4.5           -3.69287848
+4.5           -3.76043901
-4.6           -3.67864836
+4.6           -3.74685174
-4.7           -3.66507479
+4.7           -3.73397771
-4.8           -3.65211818
+4.8           -3.72176847
-4.9           -3.63976119
+4.9           -3.71018162
-5.0           -3.62795952
+5.0           -3.69917971
-5.1           -3.61670036
+5.1           -3.68872931
-5.2           -3.60594683
+5.2           -3.67879991
-5.3           -3.59567909
+5.3           -3.66936313
-5.4           -3.58586940
+5.4           -3.66039339
-5.5           -3.57650673
+5.5           -3.39679896
-5.6           -3.56757173
+5.6           -3.64375808
-5.7           -3.55903577
+5.7           -3.63632979
-5.8           -3.64180510
+5.8           -3.62871700
-5.9           -3.63544468
+5.9           -3.62174416
-6.0           -3.62940657
+6.0           -3.61511232
-6.1           -3.62358968
+6.1           -3.60880392
-6.2           -3.61801341
+6.2           -3.60280341
-6.3           -3.61266742
+6.3           -3.59709486
-6.4           -3.60701485
+6.4           -3.59166404
-6.5           -3.60262985
+6.5           -3.58649752
-6.6           -3.59792046
+6.6           -3.58158123
-6.7           -3.59335635
+6.7           -3.57690317
-6.8           -3.58907190
+6.8           -3.57245111
-6.9           -3.58493240
+6.9           -3.56821397
-7.0           -3.58095188
+7.0           -3.56418076
-7.5           -3.56342822
+7.5           -3.54672570
-8.0           -3.54924681
+8.0           -3.53299951
-8.5           -3.53772159
+8.5           -3.52211179
-9.0           -4.73653177
+9.0           -3.51337281
-9.5           -2.67177406
+9.5           -3.52047412
-10.0          -2.26327181
+10.0          -6.52157704

H8_cc-pvdz/pes_ooCIo1_1.dat

@@ -0,0 +1,73 @@
+1.0           -3.37929557
+1.1           -3.74202831
+1.2           -3.99219453
+1.3           -4.16348700
+1.4           -4.27842383
+1.5           -4.35267751
+1.6           -4.39745871
+1.7           -4.41983860
+1.75          -4.42483949
+1.8           -4.42642854
+1.85          -4.42510914
+1.9           -4.42164116
+1.95          -4.41574328
+2.0           -4.40806196
+2.05          -4.39888236
+2.1           -4.38844700
+2.15          -4.37697014
+2.2           -4.36463605
+2.25          -4.35160645
+2.3           -4.33802094
+2.4           -4.30962834
+2.5           -4.28017620
+2.6           -4.25022479
+2.7           -4.22022010
+2.8           -4.19050008
+2.9           -4.16131470
+3.0           -4.13284500
+3.1           -4.10521666
+3.2           -4.07851248
+3.3           -4.05277983
+3.4           -4.02804056
+3.5           -3.90881540
+3.6           -3.98153577
+3.7           -3.90642832
+3.8           -3.85221936
+3.9           -3.83580483
+4.0           -3.82072758
+4.1           -3.80578873
+4.2           -3.73994722
+4.3           -3.72346894
+4.4           -3.70780332
+4.5           -3.69287848
+4.6           -3.67864836
+4.7           -3.66507479
+4.8           -3.65211818
+4.9           -3.63976119
+5.0           -3.62795952
+5.1           -3.61670036
+5.2           -3.60594683
+5.3           -3.59567909
+5.4           -3.58586940
+5.5           -3.57650673
+5.6           -3.56757173
+5.7           -3.55903577
+5.8           -3.64180510
+5.9           -3.63544468
+6.0           -3.62940657
+6.1           -3.62358968
+6.2           -3.61801341
+6.3           -3.61266742
+6.4           -3.60701485
+6.5           -3.60262985
+6.6           -3.59792046
+6.7           -3.59335635
+6.8           -3.58907190
+6.9           -3.58493240
+7.0           -3.58095188
+7.5           -3.56342822
+8.0           -3.54924681
+8.5           -3.53772159
+9.0           -4.73653177
+9.5           -2.67177406
+10.0          -2.26327181

HF_cc-pvdz/plot_error.gnu

@@ -76,6 +76,7 @@ set format y ""
 plot '< paste pes_fci.dat pes_rhf.dat'      using 1:($4-$2) w l ls 1 notitle, \
      '< paste pes_fci.dat pes_ooCISD.dat'   using 1:($4-$2) w l ls 3 notitle, \
      '< paste pes_fci.dat pes_ooCISDT.dat'  using 1:($4-$2) w l ls 3 notitle, \
+     '< paste pes_fci.dat pes_ooCIs0.dat'   using 1:($4-$2) w l ls 8 notitle, \
      '< paste pes_fci.dat pes_ooCIo1.dat'   using 1:($4-$2) w l ls 4 notitle, \
      '< paste pes_fci.dat pes_ooCIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \
      '< paste pes_fci.dat pes_ooCIo2.dat'   using 1:($4-$2) w l ls 4 notitle, \

N2_cc-pvdz/pes_ooCIo2.dat

@@ -16,3 +16,24 @@
 1.7         -108.95470159
 1.8         -108.91017348
 1.9         -108.86886257
+2.0         -108.84077599
+2.1         -108.83459323
+2.2         -108.79128242
+2.3         -108.72246329
+2.4         -108.75577869
+2.5         -108.70168980
+2.6         -108.69457918
+2.7         -108.68882591
+2.8         -108.68432432
+2.9         -108.68060736
+3.0         -108.67758906
+3.1         -108.67511801
+3.2         -108.67308683
+3.3         -108.67141560
+3.4         -108.67001229
+3.5         -108.66885662
+3.6         -108.66789065
+3.7         -108.66708106
+3.8         -108.66640007
+3.9         -108.66582706
+4.0         -108.66535194

N2_cc-pvdz/pes_ooCIs2.dat

@@ -0,0 +1,5 @@
+0.7         -107.75293455
+0.75        -108.22652505
+0.8         -108.56215206
+0.85        -108.74598631
+0.9         -108.95404331

N2_cc-pvdz/pes_s4.dat

@@ -20,4 +20,9 @@
 2.1         -108.92922308
 2.2         -108.91958058
 2.3         -108.91280037
-2.4         -108.90812698
+2.4         -108.90812687
+2.5         -108.90459884
+2.6         -108.90196959
+2.7         -108.90001756
+2.8         -108.89856314
+2.9         -108.89747847

N2_cc-pvdz/plot_error.gnu

@@ -74,6 +74,7 @@ set format y ""
 plot '< paste pes_fci.dat pes_rhf.dat'      using 1:($4-$2) w l ls 1 notitle, \
      '< paste pes_fci.dat pes_ooCISD.dat'   using 1:($4-$2) w l ls 3 notitle, \
      '< paste pes_fci.dat pes_ooCIs0.dat'   using 1:($4-$2) w l ls 8 notitle, \
+     '< paste pes_fci.dat pes_ooCIs2.dat'   using 1:($4-$2) w l ls 8 notitle, \
      '< paste pes_fci.dat pes_ooCIo1.dat'   using 1:($4-$2) w l ls 4 notitle, \
      '< paste pes_fci.dat pes_ooCIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \
      '< paste pes_fci.dat pes_ooCIo2.dat'   using 1:($4-$2) w l ls 4 notitle, \

N2_cc-pvdz/plot_pes.gnu

@@ -123,6 +123,7 @@ set label 20 'FCI' at 3.7,-108.980 rotate by r(a) center tc ls 2 #font 'Verdana,
 plot 'pes_rhf.dat'      w l ls 1 notitle, \
      'pes_ooCISD.dat'   w l ls 3 notitle, \
      'pes_ooCIs0.dat'   w l ls 8 notitle, \
+     'pes_ooCIs2.dat'   w l ls 8 notitle, \
      'pes_ooCIo1.dat'   w l ls 4 notitle, \
      'pes_ooCIo1.5.dat' w l ls 5 notitle, \
      'pes_ooCIo2.dat'   w l ls 4 notitle, \

N2_cc-pvdz/plot_stat.gnu

@@ -14,10 +14,13 @@ set format y "10^{%T}"
 set xrange[-0.1:4.1]
 set yrange[1e-2:1]
 
+set xrange[1:1e9]
+set logscale x
+set format x "10^{%T}"
 ###################################################################################
 ###################################################################################
 
-set xtics 1
+#set xtics 1
 set mxtics 1
 set logscale y
 

determinants/determinants.f90

@@ -0,0 +1,64 @@
+program determinants
+      implicit none
+
+      integer*16 :: o, v
+      integer*16 :: e, k
+      integer*16 :: n
+
+!     read(*,*) o, v
+      read(*,*) e, k
+      o = e/2
+      v = k - o
+
+      !!!!!!!!!!!!!!!!!!!!!!!
+      ! HF
+      n = 1
+      write(*,*) '0   ', n
+
+      ! CIo1
+      n = n + 2*o*v + o*v
+      write(*,*) '1   ', n
+
+      ! CIo1.5
+      n = n + o*v*(o+v-2)
+      write(*,*) '1.5 ', n
+
+      ! CIo2
+      n = n + o*(o-1)*v*(v-1)*15/4
+      write(*,*) '2   ', n
+
+      ! CIo2.5
+      n = n + o*(o-1)*v*(v-1)*(o+v-4)*3/2
+      write(*,*) '2.5 ', n
+
+      ! CIo3
+      n = n + o*(o-1)*(o-2)*v*(v-1)*(v-2)*13/12 + o*(o-1)*v*(v-1)*((v-2)*(v-3)+(o-2)*(o-3)+3*(o-2)*(v-2))/2
+      !n = n + o*(o-1)*v*(v-1) * ( (o-2)*(v-2)*31/6 + (v-2)*(v-3) + (o-2)*(o-3) ) / 2
+      write(*,*) '3   ', n
+      !!!!!!!!!!!!!!!!!!!!!!!
+
+      write(*,*) 
+
+      !!!!!!!!!!!!!!!!!!!!!!!
+      ! HF
+      n = 1
+      write(*,*) '0   ', n
+
+      ! CIS
+      n = n + 2*o*v
+      write(*,*) '1   ', n
+
+      ! CISD
+      !n = o*v + o*v*(o+v-2) + o*(o-1)*v*(v-1)*3/2
+      n = n + o*v * ( 3*o*v -(o+v) + 1 ) / 2
+      write(*,*) '2   ', n
+
+      ! CISDT
+      !n = 2*o*(o-1)*v*(v-1) + o*(o-1)*v*(v-1)*(o+v-4) + o*(o-1)*(o-2)*v*(v-1)*(v-2)*5/9
+      !n = o*(o-1)*v*(v-1) * ( 2 + (o+v-4) + (o-2)*(v-2)*5/9 )
+      n = n + o*(o-1)*v*(v-1) * ( 5*o*v -(o+v) + 2 ) / 9
+      write(*,*) '3   ', n
+      !!!!!!!!!!!!!!!!!!!!!!!
+
+end program determinants
+

ethylene_cc-pvdz/pes_s2.dat

@@ -25,4 +25,11 @@
 3.8          -77.95669727
 3.9          -77.94459756
 4.0          -77.93321308
-4.2          -77.91253107
+4.2          -77.91253103
+4.4          -77.89456357
+4.6          -77.87923085
+4.8          -77.86642181
+5.0          -77.85589649
+5.2          -77.84735682
+5.4          -77.84051191
+5.6          -77.83508041