diff --git a/H8_cc-pvdz/pes_ooCIo2.5_1.dat b/H8_cc-pvdz/pes_ooCIo2.5_1.dat index 237b0c1..cebed30 100644 --- a/H8_cc-pvdz/pes_ooCIo2.5_1.dat +++ b/H8_cc-pvdz/pes_ooCIo2.5_1.dat @@ -3,3 +3,4 @@ 1.2 -4.05493740 1.3 -4.22603911 1.4 -4.34053398 +1.5 -4.41432808 diff --git a/HF_cc-pvqz/pes_CISDT.dat b/HF_cc-pvqz/pes_CISDT.dat index 8879009..91a6c7d 100644 --- a/HF_cc-pvqz/pes_CISDT.dat +++ b/HF_cc-pvqz/pes_CISDT.dat @@ -17,4 +17,18 @@ 1.5 -100.23530174 1.6 -100.21326310 1.7 -100.19346900 -1.8 -100.17596926 +1.8 -100.17596895 +1.9 -100.16071681 +2.0 -100.14760318 +2.1 -100.13647578 +2.2 -100.12714858 +2.3 -100.11941304 +2.4 -100.11305005 +2.5 -100.10784598 +3.0 -100.09309448 +3.5 -100.08738497 +4.0 -100.08479089 +4.5 -100.08339202 +5.0 -100.08250984 +5.5 -100.08188444 +6.0 -100.08140624 diff --git a/HF_cc-pvqz/pes_CISDTQ.dat b/HF_cc-pvqz/pes_CISDTQ.dat new file mode 100644 index 0000000..4949376 --- /dev/null +++ b/HF_cc-pvqz/pes_CISDTQ.dat @@ -0,0 +1,34 @@ +0.5 -99.68215113 +0.55 -99.92905056 +0.6 -100.09509624 +0.65 -100.20592672 +0.7 -100.27864848 +0.75 -100.32483529 +0.8 -100.35246111 +0.85 -100.36708174 +0.9 -100.37258299 +0.95 -100.37163147 +1.0 -100.36638251 +1.05 -100.35813683 +1.1 -100.34788141 +1.2 -100.32427315 +1.3 -100.29951511 +1.4 -100.27507793 +1.5 -100.25262497 +1.6 -100.23249287 +1.7 -100.21483819 +1.8 -100.19983346 +1.9 -100.18738640 +2.0 -100.17732632 +2.1 -100.16939379 +2.2 -100.16329397 +2.3 -100.15869945 +2.4 -100.15528622 +2.5 -100.15278439 +3.0 -100.14748641 +3.5 -100.14639579 +4.0 -100.14613803 +4.5 -100.14606922 +5.0 -100.14605518 +5.5 -100.14605888 +6.0 -100.14606850 diff --git a/HF_cc-pvqz/pes_CIo2.5.dat b/HF_cc-pvqz/pes_CIo2.5.dat new file mode 100644 index 0000000..a041194 --- /dev/null +++ b/HF_cc-pvqz/pes_CIo2.5.dat @@ -0,0 +1,20 @@ +0.5 -99.67330346 +0.55 -99.91989358 +0.6 -100.08560640 +0.65 -100.19611208 +0.7 -100.26852425 +0.75 -100.31432180 +0.8 -100.34151713 +0.85 -100.35571797 +0.9 -100.36079033 +0.95 -100.35948987 +1.0 -100.35378044 +1.05 -100.34507697 +1.1 -100.33439989 +1.2 -100.30988757 +1.3 -100.28404437 +1.4 -100.25884101 +1.5 -100.23528828 +1.6 -100.21383962 +1.7 -100.19469876 +1.8 -100.17788642 diff --git a/HF_cc-pvqz/pes_fci.dat b/HF_cc-pvqz/pes_fci.dat index 17f37cb..708623e 100644 --- a/HF_cc-pvqz/pes_fci.dat +++ b/HF_cc-pvqz/pes_fci.dat @@ -1,34 +1,34 @@ 0.5 -99.68244266 0.55 -99.92934768 0.6 -100.09542472 -0.65 -100.20628181 +0.65 -100.20629586 0.7 -100.27904796 -0.75 -100.32526261 +0.75 -100.32526851 0.8 -100.35293211 0.85 -100.36758058 -0.9 -100.37307444 -0.95 -100.37224246 -1.0 -100.36587548 -1.05 -100.35877471 -1.1 -100.34764029 -1.2 -100.32503782 +0.9 -100.37310190 +0.95 -100.37225623 +1.0 -100.36700818 +1.05 -100.35877344 +1.1 -100.34857298 +1.2 -100.32504266 1.3 -100.30021352 -1.4 -100.30021352 +1.4 -100.27610948 1.5 -100.25377079 -1.6 -100.22893620 -1.7 -100.21630958 +1.6 -100.23375534 +1.7 -100.21631337 1.8 -100.20151470 -1.9 -100.18927501 +1.9 -100.18928962 2.0 -100.17947135 -2.1 -100.16955136 -2.2 -100.16593475 -2.3 -100.15702361 -2.4 -100.15849844 -2.5 -100.15408647 +2.1 -100.17179363 +2.2 -100.16594543 +2.3 -100.16159382 +2.4 -100.15840197 +2.5 -100.15609996 3.0 -100.15143824 -3.5 -100.14895053 +3.5 -100.15061132 4.0 -100.15046023 4.5 -100.15042253 -5.0 -100.15041155 +5.0 -100.15041105 5.5 -100.15041170 6.0 -100.15041170 diff --git a/HF_cc-pvqz/pes_s2.dat b/HF_cc-pvqz/pes_s2.dat index 4fd074f..c3dd1ac 100644 --- a/HF_cc-pvqz/pes_s2.dat +++ b/HF_cc-pvqz/pes_s2.dat @@ -9,16 +9,16 @@ 0.9 -100.16924389 0.95 -100.16791865 1.0 -100.16234806 -1.05 -100.15383066 +1.05 -100.15383064 1.1 -100.14347905 -1.2 -100.12002889 -1.3 -100.09584600 +1.2 -100.12001457 +1.3 -100.09584594 1.4 -100.07286735 1.5 -100.05228734 -1.6 -100.03450296 +1.6 -100.03450295 1.7 -100.01974403 1.8 -100.00778752 -1.9 -99.99830270 +1.9 -99.99830020 2.0 -99.99096179 2.1 -99.98543524 2.2 -99.98137514 diff --git a/HF_cc-pvqz/plot_error.gnu b/HF_cc-pvqz/plot_error.gnu index c8d5d6f..9d6f2aa 100644 --- a/HF_cc-pvqz/plot_error.gnu +++ b/HF_cc-pvqz/plot_error.gnu @@ -24,7 +24,7 @@ set yrange[1.0e-3:1.0] set format y "10^{%T}" # VIEW 2 -set yrange[0.0:0.20] +set yrange[0.0:0.30] #set yrange[0.0:0.01] set format y "%.2f" diff --git a/HF_cc-pvqz/plot_pes.gnu b/HF_cc-pvqz/plot_pes.gnu index 0b8a2be..aeaa32b 100644 --- a/HF_cc-pvqz/plot_pes.gnu +++ b/HF_cc-pvqz/plot_pes.gnu @@ -90,7 +90,7 @@ set label 1 'RHF' at 1.2,-99.90 rotate by r(a) center tc ls 1 #font 'Verdana,20' #set label 20 'FCI' at 5.0,-100.037 rotate by r(a) center tc ls 2 #font 'Verdana,20' plot 'pes_rhf.dat' w l ls 1 notitle, \ - 'pes_CISD.dat' w l ls 3 notitle, \ + 'pes_CISD.dat' w l ls 3 notitle, \ 'pes_CISDT.dat' w l ls 3 notitle, \ 'pes_s0.dat' w l ls 8 notitle, \ 'pes_s2.dat' w l ls 8 notitle, \ diff --git a/HF_cc-pvtz/freq.gnu b/HF_cc-pvtz/freq.gnu index d79cf5b..f694f9c 100644 --- a/HF_cc-pvtz/freq.gnu +++ b/HF_cc-pvtz/freq.gnu @@ -21,7 +21,7 @@ mass1=1.0078250321 mass2=18.9984032 #set format y "%.2f" -set xrange[1:1e8] +set xrange[1:1e9] set logscale x set format x "10^{%T}" set xtics 10**2 diff --git a/HF_cc-pvtz/pes_CIo4.dat b/HF_cc-pvtz/pes_CIo4.dat new file mode 100644 index 0000000..0bf60cd --- /dev/null +++ b/HF_cc-pvtz/pes_CIo4.dat @@ -0,0 +1,42 @@ +0.5 -99.64171626 +0.55 -99.89020520 +0.6 -100.05743353 +0.65 -100.16919473 +0.7 -100.24264940 +0.75 -100.28940403 +0.8 -100.31746026 +0.85 -100.33238009 +0.9 -100.33808241 +0.95 -100.33732986 +1.0 -100.33210065 +1.05 -100.32383644 +1.1 -100.31355796 +1.15 -100.30203976 +1.2 -100.28983816 +1.25 -100.27734654 +1.3 -100.26486717 +1.35 -100.25259712 +1.4 -100.24071299 +1.45 -100.22930764 +1.5 -100.21847058 +1.6 -100.19868868 +1.7 -100.18162258 +1.8 -100.16731010 +1.9 -100.15564981 +2.0 -100.14640274 +2.1 -100.13925591 +2.2 -100.13385474 +2.3 -100.12985235 +2.4 -100.12692847 +2.5 -100.12482112 +2.6 -100.12331590 +2.7 -100.12224901 +2.8 -100.12149013 +2.9 -100.12095389 +3.0 -100.12057416 +3.5 -100.11980335 +4.0 -100.11965107 +4.5 -100.11961636 +5.0 -100.11960827 +5.5 -100.11960751 +6.0 -100.11960835 diff --git a/HF_cc-pvtz/pes_s4.dat b/HF_cc-pvtz/pes_s4.dat new file mode 100644 index 0000000..a5f920a --- /dev/null +++ b/HF_cc-pvtz/pes_s4.dat @@ -0,0 +1,14 @@ +0.5 -99.63626358 +0.55 -99.88461119 +0.6 -100.05161977 +0.65 -100.16319096 +0.7 -100.23661007 +0.75 -100.28295219 +0.8 -100.31066299 +0.85 -100.32534066 +0.9 -100.33082519 +0.95 -100.32983019 +1.0 -100.32436282 +1.05 -100.31586373 +1.1 -100.30537776 +1.15 -100.29366899 diff --git a/HF_cc-pvtz/plot_error.gnu b/HF_cc-pvtz/plot_error.gnu index c8d5d6f..9d6f2aa 100644 --- a/HF_cc-pvtz/plot_error.gnu +++ b/HF_cc-pvtz/plot_error.gnu @@ -24,7 +24,7 @@ set yrange[1.0e-3:1.0] set format y "10^{%T}" # VIEW 2 -set yrange[0.0:0.20] +set yrange[0.0:0.30] #set yrange[0.0:0.01] set format y "%.2f" diff --git a/HF_cc-pvtz/plot_stat.gnu b/HF_cc-pvtz/plot_stat.gnu index 51a8f26..93d05a6 100644 --- a/HF_cc-pvtz/plot_stat.gnu +++ b/HF_cc-pvtz/plot_stat.gnu @@ -16,7 +16,7 @@ set output 'plot_stat.eps' set yrange[0:0.3] set ytics 0.10 -set xrange[1:1e8] +set xrange[1:1e9] set logscale x set format x "10^{%T}" set xtics 10**2 diff --git a/HF_cc-pvtz/xe.gnu b/HF_cc-pvtz/xe.gnu index 6dce12a..d3d8ca5 100644 --- a/HF_cc-pvtz/xe.gnu +++ b/HF_cc-pvtz/xe.gnu @@ -12,7 +12,7 @@ set encoding iso_8859_1 ################################################################################### ################################################################################### # SYSTEM DEPENDENT PART: -set xrange[1:1e8] +set xrange[1:1e9] set logscale x set format x "10^{%T}" set xtics 10**2