diff --git a/Be2_cc-pvtz/pes_ooCIo1.5.dat b/Be2_cc-pvtz/pes_ooCIo1.5.dat new file mode 100644 index 0000000..97979cc --- /dev/null +++ b/Be2_cc-pvtz/pes_ooCIo1.5.dat @@ -0,0 +1,49 @@ +2.0 -29.22069611 +2.1 -29.22685055 +2.2 -29.23053989 +2.3 -29.23255511 +2.4 -29.23352908 +2.5 -29.23391088 +2.6 -29.23407943 +2.7 -29.23427972 +2.8 -29.23449140 +2.9 -29.23477183 +3.0 -29.23508362 +3.1 -29.23540051 +3.2 -29.23545422 +3.3 -29.23586302 +3.4 -29.23620982 +3.5 -29.23649859 +3.6 -29.23672874 +3.7 -29.23701097 +3.8 -29.23726123 +3.9 -29.23744465 +4.0 -29.23763100 +4.1 -29.23774722 +4.2 -29.23785702 +4.3 -29.23796168 +4.4 -29.23805074 +4.5 -29.23812334 +4.6 -29.23818168 +4.7 -29.23822749 +4.8 -29.23826216 +4.9 -29.23828769 +5.0 -29.23830516 +5.1 -29.23831676 +5.2 -29.23832320 +5.3 -29.23832601 +5.4 -29.23832553 +5.5 -29.23832261 +5.6 -29.23831790 +5.7 -29.23831036 +5.8 -29.23830349 +5.9 -29.23829593 +6.0 -29.23828811 +6.5 -29.23824746 +7.0 -29.23821718 +7.5 -29.23819809 +8.0 -29.23818815 +8.5 -29.23818305 +9.0 -29.23818020 +9.5 -29.23817817 +10.0 -29.23817784 diff --git a/Be2_cc-pvtz/pes_ooCIo1.dat b/Be2_cc-pvtz/pes_ooCIo1.dat index 7b3c9b7..d410951 100644 --- a/Be2_cc-pvtz/pes_ooCIo1.dat +++ b/Be2_cc-pvtz/pes_ooCIo1.dat @@ -1,4 +1,13 @@ -2.9 -29.22304961 +2.0 -29.19660676 +2.1 -29.20155001 +2.2 -29.20389517 +2.3 -29.20815800 +2.4 -29.21142216 +2.5 -29.21413546 +2.6 -29.21616937 +2.7 -29.21875252 +2.8 -29.22100230 +2.9 -29.22297028 3.0 -29.22468989 3.1 -29.22618679 3.2 -29.22748367 @@ -25,7 +34,16 @@ 5.3 -29.23438561 5.4 -29.23439686 5.5 -29.23440400 +5.6 -29.23440789 5.7 -29.23440923 5.8 -29.23440866 5.9 -29.23440664 6.0 -29.23440356 +6.5 -29.23438159 +7.0 -29.23436152 +7.5 -29.23434894 +8.0 -29.23434267 +8.5 -29.23434006 +9.0 -29.23433913 +9.5 -29.23433884 +10.0 -29.23433875 diff --git a/Be2_cc-pvtz/pes_ooCIs0.dat b/Be2_cc-pvtz/pes_ooCIs0.dat new file mode 100644 index 0000000..c7f6ea2 --- /dev/null +++ b/Be2_cc-pvtz/pes_ooCIs0.dat @@ -0,0 +1,49 @@ +2.0 -29.20350855 +2.1 -29.20709798 +2.2 -29.20847558 +2.3 -29.21285425 +2.4 -29.21631942 +2.5 -29.21939817 +2.6 -29.22239200 +2.7 -29.22519101 +2.8 -29.22764414 +2.9 -29.22979951 +3.0 -29.23168945 +3.1 -29.23333808 +3.2 -29.23476768 +3.3 -29.23600118 +3.4 -29.23705834 +3.5 -29.23796200 +3.6 -29.23872946 +3.7 -29.23937851 +3.8 -29.23992516 +3.9 -29.24038410 +4.0 -29.24076740 +4.1 -29.24108674 +4.2 -29.24135106 +4.3 -29.24156879 +4.4 -29.24174711 +4.5 -29.24189182 +4.6 -29.24200861 +4.7 -29.24210155 +4.8 -29.24217526 +4.9 -29.24223160 +5.0 -29.24227558 +5.1 -29.24230950 +5.2 -29.24233128 +5.3 -29.24234858 +5.4 -29.24235956 +5.5 -29.24236640 +5.6 -29.24237212 +5.7 -29.24237156 +5.8 -29.24237020 +5.9 -29.24236729 +6.0 -29.24236354 +6.5 -29.24233656 +7.0 -29.24231235 +7.5 -29.24229731 +8.0 -29.24228983 +8.5 -29.24228673 +9.0 -29.24228562 +9.5 -29.24228520 +10.0 -29.24228486 diff --git a/Be2_cc-pvtz/plot_error.gnu b/Be2_cc-pvtz/plot_error.gnu index 446f011..8b328f3 100644 --- a/Be2_cc-pvtz/plot_error.gnu +++ b/Be2_cc-pvtz/plot_error.gnu @@ -79,6 +79,7 @@ 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, \ diff --git a/Be2_cc-pvtz/plot_pes.gnu b/Be2_cc-pvtz/plot_pes.gnu index 28307dc..fec01a7 100644 --- a/Be2_cc-pvtz/plot_pes.gnu +++ b/Be2_cc-pvtz/plot_pes.gnu @@ -118,6 +118,7 @@ set label 20 'FCI' at 9.0,-29.24810 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_ooCISDT.dat' w l ls 3 notitle, \ + 'pes_ooCIs0.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, \ diff --git a/F2_cc-pvdz/pes_ooCISDT.dat b/F2_cc-pvdz/pes_ooCISDT.dat new file mode 100644 index 0000000..071a600 --- /dev/null +++ b/F2_cc-pvdz/pes_ooCISDT.dat @@ -0,0 +1,9 @@ +1.25 -199.05346331 +1.3 -199.06885290 +1.35 -199.07679086 +1.4 -199.07998511 +1.45 -199.08123893 +1.5 -199.07904928 +1.55 -199.07599922 +1.6 -199.07064246 +1.65 -199.06529952 diff --git a/F2_cc-pvdz/pes_ooCIo2.5.dat b/F2_cc-pvdz/pes_ooCIo2.5.dat index 4fc138a..9047785 100644 --- a/F2_cc-pvdz/pes_ooCIo2.5.dat +++ b/F2_cc-pvdz/pes_ooCIo2.5.dat @@ -1,15 +1,15 @@ 0.95 -198.66684067 1.0 -198.79407622 -1.05 -198.88569475 +1.05 -198.88565311 1.1 -198.95111686 -1.15 -198.99831425 +1.15 -198.99828236 1.2 -199.02945917 -1.25 -199.05242023 +1.25 -199.05237831 1.3 -199.06640451 1.35 -199.07462221 -1.4 -199.07876292 -1.45 -199.07921424 +1.4 -199.07867766 +1.45 -199.07909803 1.5 -199.07865537 -1.55 -199.07569046 +1.55 -199.07552940 1.6 -199.07250144 -1.65 -199.06832994 +1.65 -199.06811699 diff --git a/H2O_cc-pvdz/pes_s4.dat b/H2O_cc-pvdz/pes_s4.dat index 374f8f4..fe5a459 100644 --- a/H2O_cc-pvdz/pes_s4.dat +++ b/H2O_cc-pvdz/pes_s4.dat @@ -45,4 +45,4 @@ 6.5 -75.82784791 7.0 -75.82784756 7.5 -75.82289841 -8.0 -75.82289358 +8.0 -75.82301914 diff --git a/H2O_cc-pvdz/plot_error.gnu b/H2O_cc-pvdz/plot_error.gnu index 780ff24..90e5aac 100644 --- a/H2O_cc-pvdz/plot_error.gnu +++ b/H2O_cc-pvdz/plot_error.gnu @@ -80,6 +80,7 @@ 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_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, \ diff --git a/H4_cc-pvdz/force.gnu b/H4_cc-pvdz/force.gnu index 978845e..3087efb 100644 --- a/H4_cc-pvdz/force.gnu +++ b/H4_cc-pvdz/force.gnu @@ -19,7 +19,7 @@ set xtics 10**2 set mxtics 1 # VIEW 1: -set yrange[0.60:0.68] +set yrange[0.58:0.68] set format y "%.2f" set ytics 0.02 ################################################################################### diff --git a/H4_cc-pvdz/pes_CIo3.5.dat b/H4_cc-pvdz/pes_CIo3.5.dat index 0c9962f..15de768 100644 --- a/H4_cc-pvdz/pes_CIo3.5.dat +++ b/H4_cc-pvdz/pes_CIo3.5.dat @@ -1,15 +1,15 @@ 1.0 -1.89416406 -1.1 -2.03006335 -1.2 -2.12225092 +1.1 -2.03006332 +1.2 -2.12225090 1.3 -2.18372568 1.35 -2.20580385 1.4 -2.22325188 -1.45 -2.23675484 +1.45 -2.23675483 1.5 -2.24689119 1.55 -2.25415055 1.6 -2.25895296 1.65 -2.26165601 -1.7 -2.26256903 +1.7 -2.26256902 1.75 -2.26195628 1.8 -2.26004722 1.85 -2.25704006 @@ -33,7 +33,7 @@ 3.6 -2.04775524 3.7 -2.04121517 3.8 -2.03540184 -3.9 -2.03026137 +3.9 -2.03026136 4.0 -2.02573774 4.1 -2.02177422 4.2 -2.01831523 @@ -46,28 +46,28 @@ 4.9 -2.00416498 5.0 -2.00311285 5.1 -2.00221416 -5.2 -2.00144766 -5.3 -2.00079469 +5.2 -2.00144765 +5.3 -2.00079468 5.4 -2.00023911 5.5 -1.99976688 5.6 -1.99936588 5.7 -1.99902562 5.8 -1.99873710 5.9 -1.99849257 -6.0 -1.99828541 +6.0 -1.99828540 6.1 -1.99810994 6.2 -1.99796134 -6.3 -1.99783550 +6.3 -1.99783549 6.4 -1.99772890 6.5 -1.99763859 -6.6 -1.99731896 +6.6 -1.99756205 6.7 -1.99749714 -6.8 -1.99744911 -6.9 -1.99740171 -7.0 -1.99738197 -7.5 -1.99723291 -8.0 -1.99716714 -8.5 -1.99714107 -9.0 -1.99712745 -9.5 -1.99711897 -10.0 -1.99711649 +6.8 -1.99744206 +6.9 -1.99739529 +7.0 -1.99735552 +7.5 -1.99722213 +8.0 -1.99716834 +8.5 -1.99714166 +9.0 -1.99712801 +9.5 -1.99711922 +10.0 -1.99711666 diff --git a/H4_cc-pvdz/pes_ooCISD.dat b/H4_cc-pvdz/pes_ooCISD.dat index 5808e08..4b606ad 100644 --- a/H4_cc-pvdz/pes_ooCISD.dat +++ b/H4_cc-pvdz/pes_ooCISD.dat @@ -16,55 +16,55 @@ 1.9 -2.25043461 2.0 -2.24007988 2.1 -2.22752585 -2.2 -2.21350555 -2.3 -2.19857819 -2.4 -2.18316982 -2.5 -2.16760734 -2.6 -2.15214145 -2.7 -2.13696508 +2.2 -2.21350558 +2.3 -2.19857826 +2.4 -2.18316990 +2.5 -2.16760740 +2.6 -2.15214152 +2.7 -2.13696512 2.8 -2.12222756 -2.9 -2.10804489 -3.0 -2.09451265 -3.1 -2.08171913 -3.2 -2.06976415 -3.3 -2.05875452 -3.4 -2.04878381 -3.5 -2.03992220 -3.6 -2.03220694 -3.7 -2.02563248 -3.8 -2.02014442 -3.9 -2.01564432 -4.0 -1.99679464 -4.1 -1.99479354 -4.2 -1.99408017 -4.3 -1.99394166 -4.4 -1.99405614 -4.5 -1.99428000 -4.6 -1.99454574 -4.7 -1.99481977 -4.8 -1.99508528 +2.9 -2.10952788 +3.0 -2.09770950 +3.1 -2.08672749 +3.2 -2.07660404 +3.3 -2.06734076 +3.4 -2.05892228 +3.5 -2.05132014 +3.6 -2.04449533 +3.7 -2.03840194 +3.8 -2.03298928 +3.9 -2.02820372 +4.0 -2.02399105 +4.1 -2.02029746 +4.2 -2.01707085 +4.3 -2.01426145 +4.4 -2.01182272 +4.5 -2.00971156 +4.6 -2.00788841 +4.7 -2.00631753 +4.8 -2.00496678 4.9 -2.00380750 5.0 -2.00281426 5.1 -2.00196463 5.2 -2.00123894 5.3 -2.00061994 -5.4 -1.99624273 -5.5 -1.99636669 -5.6 -1.99647518 -5.7 -1.99656940 -5.8 -1.99665136 -5.9 -1.99672209 -6.0 -1.99678306 -6.1 -1.99683549 -6.2 -1.99688037 -6.3 -1.99691880 -6.4 -1.99695172 -6.5 -1.99697971 -6.6 -1.99700359 -6.7 -1.99702375 -6.8 -1.99704081 -6.9 -1.99705515 -7.0 -1.99706724 +5.4 -2.00009261 +5.5 -1.99964389 +5.6 -1.99926244 +5.7 -1.99893846 +5.8 -1.99866350 +5.9 -1.99843029 +6.0 -1.99823256 +6.1 -1.99806498 +6.2 -1.99792301 +6.3 -1.99780270 +6.4 -1.99770077 +6.5 -1.99761432 +6.6 -1.99754090 +6.7 -1.99747901 +6.8 -1.99742628 +6.9 -1.99738134 +7.0 -1.99734331 7.5 -1.99710293 8.0 -1.99711529 8.5 -1.99711793 diff --git a/H4_cc-pvdz/pes_ooCISDT.dat b/H4_cc-pvdz/pes_ooCISDT.dat new file mode 100644 index 0000000..15de768 --- /dev/null +++ b/H4_cc-pvdz/pes_ooCISDT.dat @@ -0,0 +1,73 @@ +1.0 -1.89416406 +1.1 -2.03006332 +1.2 -2.12225090 +1.3 -2.18372568 +1.35 -2.20580385 +1.4 -2.22325188 +1.45 -2.23675483 +1.5 -2.24689119 +1.55 -2.25415055 +1.6 -2.25895296 +1.65 -2.26165601 +1.7 -2.26256902 +1.75 -2.26195628 +1.8 -2.26004722 +1.85 -2.25704006 +1.9 -2.25310597 +2.0 -2.24303439 +2.1 -2.23080806 +2.2 -2.21716895 +2.3 -2.20268609 +2.4 -2.18779608 +2.5 -2.17283680 +2.6 -2.15806971 +2.7 -2.14369739 +2.8 -2.12987642 +2.9 -2.11672522 +3.0 -2.10433183 +3.1 -2.09275639 +3.2 -2.08203592 +3.3 -2.07218609 +3.4 -2.06320395 +3.5 -2.05507098 +3.6 -2.04775524 +3.7 -2.04121517 +3.8 -2.03540184 +3.9 -2.03026136 +4.0 -2.02573774 +4.1 -2.02177422 +4.2 -2.01831523 +4.3 -2.01530714 +4.4 -2.01269952 +4.5 -2.01044552 +4.6 -2.00850205 +4.7 -2.00683018 +4.8 -2.00539489 +4.9 -2.00416498 +5.0 -2.00311285 +5.1 -2.00221416 +5.2 -2.00144765 +5.3 -2.00079468 +5.4 -2.00023911 +5.5 -1.99976688 +5.6 -1.99936588 +5.7 -1.99902562 +5.8 -1.99873710 +5.9 -1.99849257 +6.0 -1.99828540 +6.1 -1.99810994 +6.2 -1.99796134 +6.3 -1.99783549 +6.4 -1.99772890 +6.5 -1.99763859 +6.6 -1.99756205 +6.7 -1.99749714 +6.8 -1.99744206 +6.9 -1.99739529 +7.0 -1.99735552 +7.5 -1.99722213 +8.0 -1.99716834 +8.5 -1.99714166 +9.0 -1.99712801 +9.5 -1.99711922 +10.0 -1.99711666 diff --git a/H4_cc-pvdz/pes_ooCIo1.5.dat b/H4_cc-pvdz/pes_ooCIo1.5.dat index c51b73b..db3f66f 100644 --- a/H4_cc-pvdz/pes_ooCIo1.5.dat +++ b/H4_cc-pvdz/pes_ooCIo1.5.dat @@ -24,50 +24,50 @@ 2.7 -2.13352592 2.8 -2.11874255 2.9 -2.10444980 -3.0 -2.09073202 -3.1 -2.07765246 -3.2 -2.06522945 -3.3 -2.05349116 -3.4 -2.05580758 -3.5 -2.02461105 -3.6 -2.01851521 -3.7 -2.01478096 -3.8 -2.01174655 -3.9 -2.00925964 -4.0 -2.00721487 -4.1 -2.00552445 -4.2 -2.00412745 -4.3 -2.00296740 -4.4 -2.00200376 -4.5 -2.00119518 -4.6 -2.00053481 -4.7 -1.99997880 -4.8 -1.99951498 -4.9 -1.99911555 -5.0 -1.99879495 -5.1 -1.99852627 -5.2 -1.99830229 -5.3 -1.99811465 -5.4 -1.99795756 -5.5 -1.99782613 -5.6 -1.99771615 -5.7 -1.99762408 -5.8 -1.99754696 -5.9 -1.99748235 -6.0 -1.99742816 -6.1 -1.99738268 -6.2 -1.99734445 -6.3 -1.99731228 -6.4 -1.99728514 -6.5 -1.99726222 -6.6 -1.99724280 -6.7 -1.99722631 -6.8 -1.99721227 -6.9 -1.99720027 -7.0 -1.99718998 -7.5 -1.99715586 -8.0 -1.99713780 -8.5 -1.99712724 -9.0 -1.99712087 -9.5 -1.99711719 -10.0 -1.99711523 +3.0 -2.09350346 +3.1 -2.08282473 +3.2 -2.07297773 +3.3 -2.06396470 +3.4 -2.05556239 +3.5 -2.04823614 +3.6 -2.04167319 +3.7 -2.03583160 +3.8 -2.03065945 +3.9 -2.02609869 +4.0 -2.02210044 +4.1 -2.01860140 +4.2 -2.01556397 +4.3 -2.01292964 +4.4 -2.01064892 +4.5 -2.00868152 +4.6 -2.00698748 +4.7 -2.00553364 +4.8 -2.00428595 +4.9 -2.00321828 +5.0 -2.00230587 +5.1 -2.00152664 +5.2 -2.00086284 +5.3 -2.00029756 +5.4 -1.99981673 +5.5 -1.99940839 +5.6 -1.99906142 +5.7 -1.99876714 +5.8 -1.99851763 +5.9 -1.99830628 +6.0 -1.99812725 +6.1 -1.99797553 +6.2 -1.99784717 +6.3 -1.99773837 +6.4 -1.99764626 +6.5 -1.99756823 +6.6 -1.99750207 +6.7 -1.99744595 +6.8 -1.99739833 +6.9 -1.99735789 +7.0 -1.99732350 +7.5 -1.99721410 +8.0 -1.99716322 +8.5 -1.99713834 +9.0 -1.99712575 +9.5 -1.99711938 +10.0 -1.99711626 diff --git a/H4_cc-pvdz/pes_ooCIo1.dat b/H4_cc-pvdz/pes_ooCIo1.dat index 1299f12..d77a55e 100644 --- a/H4_cc-pvdz/pes_ooCIo1.dat +++ b/H4_cc-pvdz/pes_ooCIo1.dat @@ -1,4 +1,4 @@ -1.0 -1.86577991 +1.0 -1.87785231 1.1 -2.01406087 1.2 -2.10646141 1.3 -2.16811732 @@ -42,32 +42,32 @@ 4.5 -2.00867273 4.6 -2.00698127 4.7 -2.00552819 -4.8 -1.99949456 -4.9 -1.99911221 -5.0 -1.99879243 -5.1 -1.99852490 -5.2 -1.99830103 -5.3 -1.99811368 -5.4 -1.99802785 -5.5 -1.99788511 -5.6 -1.99771578 -5.7 -1.99762379 -5.8 -1.99758218 -5.9 -1.99751215 -6.0 -1.99745344 -6.1 -1.99740419 -6.2 -1.99736280 -6.3 -1.99732798 -6.4 -1.99729863 -6.5 -1.99727384 -6.6 -1.99725285 -6.7 -1.99722629 -6.8 -1.99721225 -6.9 -1.99720025 -7.0 -1.99718997 -7.5 -1.99715586 -8.0 -1.99713780 -8.5 -1.99712724 -9.0 -1.99712170 -9.5 -1.99711719 -10.0 -1.99711523 +4.8 -2.00428213 +4.9 -2.00321540 +5.0 -2.00230357 +5.1 -2.00152520 +5.2 -2.00086164 +5.3 -2.00029661 +5.4 -1.99981601 +5.5 -1.99940763 +5.6 -1.99906091 +5.7 -1.99876678 +5.8 -1.99851739 +5.9 -1.99830607 +6.0 -1.99812705 +6.1 -1.99797544 +6.2 -1.99784704 +6.3 -1.99773831 +6.4 -1.99764622 +6.5 -1.99756816 +6.6 -1.99750203 +6.7 -1.99744593 +6.8 -1.99739832 +6.9 -1.99735786 +7.0 -1.99732345 +7.5 -1.99721408 +8.0 -1.99716321 +8.5 -1.99713833 +9.0 -1.99712566 +9.5 -1.99711936 +10.0 -1.99711622 diff --git a/H4_cc-pvdz/pes_ooCIo2.5.dat b/H4_cc-pvdz/pes_ooCIo2.5.dat new file mode 100644 index 0000000..8a9f004 --- /dev/null +++ b/H4_cc-pvdz/pes_ooCIo2.5.dat @@ -0,0 +1,19 @@ +1.0 -1.89406134 +1.1 -2.02994432 +1.2 -2.12212102 +1.3 -2.18357945 +1.35 -2.20564902 +1.4 -2.22308906 +1.45 -2.23658369 +1.5 -2.24671167 +1.55 -2.25396262 +1.6 -2.25875654 +1.65 -2.26145094 +1.7 -2.26235529 +1.75 -2.26173354 +1.8 -2.25981549 +1.85 -2.25679914 +1.9 -2.25285573 +2.0 -2.24276518 +2.1 -2.23078256 +2.2 -2.21711033 diff --git a/H4_cc-pvdz/pes_ooCIo3.5.dat b/H4_cc-pvdz/pes_ooCIo3.5.dat new file mode 100644 index 0000000..15de768 --- /dev/null +++ b/H4_cc-pvdz/pes_ooCIo3.5.dat @@ -0,0 +1,73 @@ +1.0 -1.89416406 +1.1 -2.03006332 +1.2 -2.12225090 +1.3 -2.18372568 +1.35 -2.20580385 +1.4 -2.22325188 +1.45 -2.23675483 +1.5 -2.24689119 +1.55 -2.25415055 +1.6 -2.25895296 +1.65 -2.26165601 +1.7 -2.26256902 +1.75 -2.26195628 +1.8 -2.26004722 +1.85 -2.25704006 +1.9 -2.25310597 +2.0 -2.24303439 +2.1 -2.23080806 +2.2 -2.21716895 +2.3 -2.20268609 +2.4 -2.18779608 +2.5 -2.17283680 +2.6 -2.15806971 +2.7 -2.14369739 +2.8 -2.12987642 +2.9 -2.11672522 +3.0 -2.10433183 +3.1 -2.09275639 +3.2 -2.08203592 +3.3 -2.07218609 +3.4 -2.06320395 +3.5 -2.05507098 +3.6 -2.04775524 +3.7 -2.04121517 +3.8 -2.03540184 +3.9 -2.03026136 +4.0 -2.02573774 +4.1 -2.02177422 +4.2 -2.01831523 +4.3 -2.01530714 +4.4 -2.01269952 +4.5 -2.01044552 +4.6 -2.00850205 +4.7 -2.00683018 +4.8 -2.00539489 +4.9 -2.00416498 +5.0 -2.00311285 +5.1 -2.00221416 +5.2 -2.00144765 +5.3 -2.00079468 +5.4 -2.00023911 +5.5 -1.99976688 +5.6 -1.99936588 +5.7 -1.99902562 +5.8 -1.99873710 +5.9 -1.99849257 +6.0 -1.99828540 +6.1 -1.99810994 +6.2 -1.99796134 +6.3 -1.99783549 +6.4 -1.99772890 +6.5 -1.99763859 +6.6 -1.99756205 +6.7 -1.99749714 +6.8 -1.99744206 +6.9 -1.99739529 +7.0 -1.99735552 +7.5 -1.99722213 +8.0 -1.99716834 +8.5 -1.99714166 +9.0 -1.99712801 +9.5 -1.99711922 +10.0 -1.99711666 diff --git a/H4_cc-pvdz/pes_ooCIo3.dat b/H4_cc-pvdz/pes_ooCIo3.dat new file mode 100644 index 0000000..15de768 --- /dev/null +++ b/H4_cc-pvdz/pes_ooCIo3.dat @@ -0,0 +1,73 @@ +1.0 -1.89416406 +1.1 -2.03006332 +1.2 -2.12225090 +1.3 -2.18372568 +1.35 -2.20580385 +1.4 -2.22325188 +1.45 -2.23675483 +1.5 -2.24689119 +1.55 -2.25415055 +1.6 -2.25895296 +1.65 -2.26165601 +1.7 -2.26256902 +1.75 -2.26195628 +1.8 -2.26004722 +1.85 -2.25704006 +1.9 -2.25310597 +2.0 -2.24303439 +2.1 -2.23080806 +2.2 -2.21716895 +2.3 -2.20268609 +2.4 -2.18779608 +2.5 -2.17283680 +2.6 -2.15806971 +2.7 -2.14369739 +2.8 -2.12987642 +2.9 -2.11672522 +3.0 -2.10433183 +3.1 -2.09275639 +3.2 -2.08203592 +3.3 -2.07218609 +3.4 -2.06320395 +3.5 -2.05507098 +3.6 -2.04775524 +3.7 -2.04121517 +3.8 -2.03540184 +3.9 -2.03026136 +4.0 -2.02573774 +4.1 -2.02177422 +4.2 -2.01831523 +4.3 -2.01530714 +4.4 -2.01269952 +4.5 -2.01044552 +4.6 -2.00850205 +4.7 -2.00683018 +4.8 -2.00539489 +4.9 -2.00416498 +5.0 -2.00311285 +5.1 -2.00221416 +5.2 -2.00144765 +5.3 -2.00079468 +5.4 -2.00023911 +5.5 -1.99976688 +5.6 -1.99936588 +5.7 -1.99902562 +5.8 -1.99873710 +5.9 -1.99849257 +6.0 -1.99828540 +6.1 -1.99810994 +6.2 -1.99796134 +6.3 -1.99783549 +6.4 -1.99772890 +6.5 -1.99763859 +6.6 -1.99756205 +6.7 -1.99749714 +6.8 -1.99744206 +6.9 -1.99739529 +7.0 -1.99735552 +7.5 -1.99722213 +8.0 -1.99716834 +8.5 -1.99714166 +9.0 -1.99712801 +9.5 -1.99711922 +10.0 -1.99711666 diff --git a/H4_cc-pvdz/pes_ooCIo4.dat b/H4_cc-pvdz/pes_ooCIo4.dat new file mode 100644 index 0000000..15de768 --- /dev/null +++ b/H4_cc-pvdz/pes_ooCIo4.dat @@ -0,0 +1,73 @@ +1.0 -1.89416406 +1.1 -2.03006332 +1.2 -2.12225090 +1.3 -2.18372568 +1.35 -2.20580385 +1.4 -2.22325188 +1.45 -2.23675483 +1.5 -2.24689119 +1.55 -2.25415055 +1.6 -2.25895296 +1.65 -2.26165601 +1.7 -2.26256902 +1.75 -2.26195628 +1.8 -2.26004722 +1.85 -2.25704006 +1.9 -2.25310597 +2.0 -2.24303439 +2.1 -2.23080806 +2.2 -2.21716895 +2.3 -2.20268609 +2.4 -2.18779608 +2.5 -2.17283680 +2.6 -2.15806971 +2.7 -2.14369739 +2.8 -2.12987642 +2.9 -2.11672522 +3.0 -2.10433183 +3.1 -2.09275639 +3.2 -2.08203592 +3.3 -2.07218609 +3.4 -2.06320395 +3.5 -2.05507098 +3.6 -2.04775524 +3.7 -2.04121517 +3.8 -2.03540184 +3.9 -2.03026136 +4.0 -2.02573774 +4.1 -2.02177422 +4.2 -2.01831523 +4.3 -2.01530714 +4.4 -2.01269952 +4.5 -2.01044552 +4.6 -2.00850205 +4.7 -2.00683018 +4.8 -2.00539489 +4.9 -2.00416498 +5.0 -2.00311285 +5.1 -2.00221416 +5.2 -2.00144765 +5.3 -2.00079468 +5.4 -2.00023911 +5.5 -1.99976688 +5.6 -1.99936588 +5.7 -1.99902562 +5.8 -1.99873710 +5.9 -1.99849257 +6.0 -1.99828540 +6.1 -1.99810994 +6.2 -1.99796134 +6.3 -1.99783549 +6.4 -1.99772890 +6.5 -1.99763859 +6.6 -1.99756205 +6.7 -1.99749714 +6.8 -1.99744206 +6.9 -1.99739529 +7.0 -1.99735552 +7.5 -1.99722213 +8.0 -1.99716834 +8.5 -1.99714166 +9.0 -1.99712801 +9.5 -1.99711922 +10.0 -1.99711666 diff --git a/H4_cc-pvdz/pes_ooCIs2.dat b/H4_cc-pvdz/pes_ooCIs2.dat index bdb2048..217a9d9 100644 --- a/H4_cc-pvdz/pes_ooCIs2.dat +++ b/H4_cc-pvdz/pes_ooCIs2.dat @@ -1,31 +1,33 @@ 1.0 -1.89064734 -1.1 -2.02681496 -1.2 -2.11924026 -1.3 -2.18045094 -1.35 -2.20261416 -1.4 -2.22064919 -1.45 -2.23465271 -1.5 -2.24446101 -1.55 -2.25180677 -1.6 -2.25669084 -1.65 -2.25947245 -1.7 -2.26046149 -1.75 -2.25992296 -1.8 -2.25808704 -1.85 -2.25451011 -1.9 -2.25128452 -2.0 -2.24134024 -2.1 -2.22923106 -2.2 -2.21570033 -2.3 -2.20131804 -2.4 -2.18652184 -2.5 -2.17098157 -2.6 -2.15633087 -2.7 -2.14207838 -2.8 -2.12892154 -2.9 -2.11583814 -3.0 -2.10305189 -3.1 -2.09158916 -3.2 -2.08132887 -3.3 -2.07153262 -3.4 -2.03755357 +1.1 -2.02681366 +1.2 -2.11923687 +1.3 -2.18092539 +1.35 -2.20310546 +1.4 -2.22064340 +1.45 -2.23422113 +1.5 -2.24445944 +1.55 -2.25180299 +1.6 -2.25668614 +1.65 -2.25946871 +1.7 -2.26045807 +1.75 -2.25991904 +1.8 -2.25808095 +1.85 -2.25514364 +1.9 -2.25127737 +2.0 -2.24133435 +2.1 -2.22922656 +2.2 -2.21569787 +2.3 -2.20131582 +2.4 -2.18651999 +2.5 -2.17164887 +2.6 -2.15696420 +2.7 -2.14225469 +2.8 -2.12852354 +2.9 -2.11546716 +3.0 -2.10318679 +3.1 -2.09172293 +3.2 -2.08111907 +3.3 -2.07137712 +3.4 -2.06249520 +3.5 -2.05445261 +3.6 -2.04721734 diff --git a/H4_cc-pvdz/pes_ooCIs2_1.dat b/H4_cc-pvdz/pes_ooCIs2_1.dat new file mode 100644 index 0000000..bdb2048 --- /dev/null +++ b/H4_cc-pvdz/pes_ooCIs2_1.dat @@ -0,0 +1,31 @@ +1.0 -1.89064734 +1.1 -2.02681496 +1.2 -2.11924026 +1.3 -2.18045094 +1.35 -2.20261416 +1.4 -2.22064919 +1.45 -2.23465271 +1.5 -2.24446101 +1.55 -2.25180677 +1.6 -2.25669084 +1.65 -2.25947245 +1.7 -2.26046149 +1.75 -2.25992296 +1.8 -2.25808704 +1.85 -2.25451011 +1.9 -2.25128452 +2.0 -2.24134024 +2.1 -2.22923106 +2.2 -2.21570033 +2.3 -2.20131804 +2.4 -2.18652184 +2.5 -2.17098157 +2.6 -2.15633087 +2.7 -2.14207838 +2.8 -2.12892154 +2.9 -2.11583814 +3.0 -2.10305189 +3.1 -2.09158916 +3.2 -2.08132887 +3.3 -2.07153262 +3.4 -2.03755357 diff --git a/H4_cc-pvdz/pes_s4.dat b/H4_cc-pvdz/pes_s4.dat new file mode 100644 index 0000000..15de768 --- /dev/null +++ b/H4_cc-pvdz/pes_s4.dat @@ -0,0 +1,73 @@ +1.0 -1.89416406 +1.1 -2.03006332 +1.2 -2.12225090 +1.3 -2.18372568 +1.35 -2.20580385 +1.4 -2.22325188 +1.45 -2.23675483 +1.5 -2.24689119 +1.55 -2.25415055 +1.6 -2.25895296 +1.65 -2.26165601 +1.7 -2.26256902 +1.75 -2.26195628 +1.8 -2.26004722 +1.85 -2.25704006 +1.9 -2.25310597 +2.0 -2.24303439 +2.1 -2.23080806 +2.2 -2.21716895 +2.3 -2.20268609 +2.4 -2.18779608 +2.5 -2.17283680 +2.6 -2.15806971 +2.7 -2.14369739 +2.8 -2.12987642 +2.9 -2.11672522 +3.0 -2.10433183 +3.1 -2.09275639 +3.2 -2.08203592 +3.3 -2.07218609 +3.4 -2.06320395 +3.5 -2.05507098 +3.6 -2.04775524 +3.7 -2.04121517 +3.8 -2.03540184 +3.9 -2.03026136 +4.0 -2.02573774 +4.1 -2.02177422 +4.2 -2.01831523 +4.3 -2.01530714 +4.4 -2.01269952 +4.5 -2.01044552 +4.6 -2.00850205 +4.7 -2.00683018 +4.8 -2.00539489 +4.9 -2.00416498 +5.0 -2.00311285 +5.1 -2.00221416 +5.2 -2.00144765 +5.3 -2.00079468 +5.4 -2.00023911 +5.5 -1.99976688 +5.6 -1.99936588 +5.7 -1.99902562 +5.8 -1.99873710 +5.9 -1.99849257 +6.0 -1.99828540 +6.1 -1.99810994 +6.2 -1.99796134 +6.3 -1.99783549 +6.4 -1.99772890 +6.5 -1.99763859 +6.6 -1.99756205 +6.7 -1.99749714 +6.8 -1.99744206 +6.9 -1.99739529 +7.0 -1.99735552 +7.5 -1.99722213 +8.0 -1.99716834 +8.5 -1.99714166 +9.0 -1.99712801 +9.5 -1.99711922 +10.0 -1.99711666 diff --git a/H4_cc-pvdz/plot_error.gnu b/H4_cc-pvdz/plot_error.gnu index 91ddf2b..366b2dc 100644 --- a/H4_cc-pvdz/plot_error.gnu +++ b/H4_cc-pvdz/plot_error.gnu @@ -81,6 +81,7 @@ plot '< paste pes_fci.dat pes_rhf.dat' using 1:($4-$2) w l ls 1 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, \ + '< paste pes_fci.dat pes_ooCIo2.5.dat' using 1:($4-$2) w l ls 5 notitle, \ '< paste pes_fci.dat pes_fci.dat' using 1:($4-$2) w l ls 2 notitle ################################################################################### diff --git a/H8_cc-pvdz/pes_CISDTQ.dat b/H8_cc-pvdz/pes_CISDTQ.dat index 6b4ba36..734b0b8 100644 --- a/H8_cc-pvdz/pes_CISDTQ.dat +++ b/H8_cc-pvdz/pes_CISDTQ.dat @@ -46,28 +46,28 @@ 4.9 -3.93665318 5.0 -3.93594390 5.1 -3.93578183 -5.2 -3.90289429 -5.3 -3.93837535 +5.2 -3.93653352 +5.3 -3.93724673 5.4 -3.93790329 -5.5 -3.87997693 -5.6 -3.97676976 -5.7 -3.89997467 -5.8 -3.94015306 -5.9 -3.94038278 -6.0 -3.96266527 -6.1 -3.93960957 -6.2 -3.93673111 -6.3 -3.86513806 -6.4 -4.03895963 -6.5 -3.93781661 +#5.5 -3.87997693 +#5.6 -3.97676976 +#5.7 -3.89997467 +#5.8 -3.94015306 +#5.9 -3.94038278 +6.0 -3.94106391 +#6.1 -3.93960957 +#6.2 -3.93673111 +#6.3 -3.86513806 +#6.4 -4.03895963 +#6.5 -3.93781661 6.6 -3.94353415 -6.7 -3.88251916 -6.8 -3.94486071 -6.9 -3.94131095 -7.0 -3.94076026 +#6.7 -3.88251916 +#6.8 -3.94486071 +#6.9 -3.94131095 +#7.0 -3.94076026 7.5 -3.94652098 8.0 -3.94774171 -8.5 -3.94767783 +#8.5 -3.94767783 9.0 -3.94873438 9.5 -3.94935359 10.0 -3.94969371 diff --git a/H8_cc-pvdz/pes_ooCISD.dat b/H8_cc-pvdz/pes_ooCISD.dat new file mode 100644 index 0000000..bbb19d3 --- /dev/null +++ b/H8_cc-pvdz/pes_ooCISD.dat @@ -0,0 +1,46 @@ +1.0 -3.44113112 +1.1 -3.80239150 +1.2 -4.05154476 +1.3 -4.22199178 +1.4 -4.33612654 +1.5 -4.40952805 +1.6 -4.45311807 +1.7 -4.47473734 +1.75 -4.47918242 +1.8 -4.48018362 +1.85 -4.47823905 +1.9 -4.47377777 +1.95 -4.46717197 +2.0 -4.45874233 +2.05 -4.44876877 +2.1 -4.43749215 +2.15 -4.42512402 +2.2 -4.41184665 +2.25 -4.39782001 +2.3 -4.38318369 +2.4 -4.35255204 +2.5 -4.32075353 +2.6 -4.28840129 +2.7 -4.25596629 +2.8 -4.22380910 +2.9 -4.19220333 +3.0 -4.16135369 +3.1 -4.13140881 +3.2 -4.10247203 +3.3 -4.07460840 +3.4 -4.04785322 +3.5 -4.02221799 +3.6 -3.99769470 +3.7 -3.97426297 +3.8 -3.95189297 +3.9 -3.93054788 +4.0 -3.91018839 +4.1 -3.89077335 +4.2 -3.87226171 +4.3 -3.85461230 +4.4 -3.83778609 +4.5 -3.82174560 +4.6 -3.80645426 +4.7 -3.79187796 +4.8 -3.77798402 +4.9 -3.76474094 diff --git a/H8_cc-pvdz/pes_ooCIo1.dat b/H8_cc-pvdz/pes_ooCIo1.dat index ea0a86d..dacb33e 100644 --- a/H8_cc-pvdz/pes_ooCIo1.dat +++ b/H8_cc-pvdz/pes_ooCIo1.dat @@ -1,11 +1,11 @@ 1.0 -3.37929168 1.1 -3.74202673 -1.2 -3.99219347 +1.2 -3.99219622 1.3 -4.16348629 -1.4 -4.27842406 +1.4 -4.27842734 1.5 -4.35267741 1.6 -4.39745503 -1.7 -4.41983614 +1.7 -4.41983857 1.75 -4.42483876 1.8 -4.42674620 1.85 -4.42543368 @@ -34,40 +34,40 @@ 3.7 -3.95973517 3.8 -3.93886696 3.9 -3.91889778 -4.0 -3.84192657 -4.1 -3.82337756 -4.2 -3.80614642 -4.3 -3.79000195 -4.4 -3.77479815 -4.5 -3.76043901 -4.6 -3.74685174 -4.7 -3.73397771 -4.8 -3.72176847 -4.9 -3.71018162 -5.0 -3.69917971 -5.1 -3.68872931 -5.2 -3.67879991 -5.3 -3.66936313 -5.4 -3.66039339 -5.5 -3.65186608 -5.6 -3.64375808 -5.7 -3.63604857 -5.8 -3.62871700 -5.9 -3.62174416 -6.0 -3.61511226 -6.1 -3.60880392 -6.2 -3.60280341 -6.3 -3.59709486 -6.4 -3.59166404 -6.5 -3.58649752 -6.6 -3.58158123 -6.7 -3.57690317 -6.8 -3.57245111 -6.9 -3.56821397 -7.0 -3.56418076 -7.5 -3.54672570 -8.0 -3.53299951 -8.5 -3.52211179 -9.0 -3.51337281 -9.5 -3.52047412 -10.0 -6.52157704 +4.0 -3.89979260 +4.1 -3.88151965 +4.2 -3.86404415 +4.3 -3.84732831 +4.4 -3.83134655 +4.5 -3.81606496 +4.6 -3.80145359 +4.7 -3.78748556 +4.8 -3.77413268 +4.9 -3.76137013 +5.0 -3.74917374 +5.1 -3.73751980 +5.2 -3.72638601 +5.3 -3.71575017 +5.4 -3.70559152 +5.5 -3.69588995 +5.6 -3.68662597 +5.7 -3.67778067 +5.8 -3.66933624 +5.9 -3.66127534 +6.0 -3.65358171 +6.1 -3.64623941 +6.2 -3.63923305 +6.3 -3.63254781 +6.4 -3.62616999 +6.5 -3.62008593 +6.6 -3.61428259 +6.7 -3.60874753 +6.8 -3.60346834 +6.9 -3.59843394 +7.0 -3.59363287 +7.5 -3.57276409 +8.0 -3.55627008 +8.5 -3.54316054 +9.0 -3.53264092 +9.5 -3.52408900 +10.0 -3.51702594 diff --git a/H8_cc-pvdz/pes_ooCIs0.dat b/H8_cc-pvdz/pes_ooCIs0.dat new file mode 100644 index 0000000..77a78b0 --- /dev/null +++ b/H8_cc-pvdz/pes_ooCIs0.dat @@ -0,0 +1,54 @@ +2.3 -4.34866515 +2.4 -4.32243020 +2.5 -4.29552277 +2.6 -4.26860451 +2.7 -4.24219372 +2.8 -4.13236621 +2.9 -4.11498883 +3.0 -4.09893335 +3.1 -4.08424557 +3.2 -3.98851523 +3.3 -3.98672784 +3.4 -3.92483963 +3.5 -3.93071489 +3.6 -3.93691760 +3.7 -3.94291467 +3.8 -3.94852453 +3.9 -3.95368281 +4.0 -3.95837581 +4.1 -3.96261362 +4.2 -3.96641888 +4.3 -3.96982056 +4.4 -3.97284938 +4.5 -3.97553718 +4.6 -3.97791502 +4.7 -3.98001312 +4.8 -3.98185971 +4.9 -3.98348150 +5.0 -3.98490323 +5.1 -3.98614736 +5.2 -3.98723443 +5.3 -3.98818294 +5.4 -3.98900950 +5.5 -3.98972894 +5.6 -3.99035429 +5.7 -3.99089764 +5.8 -3.99136882 +5.9 -3.99177700 +6.0 -3.99213022 +6.1 -3.99243568 +6.2 -3.99269915 +6.3 -3.99292640 +6.4 -3.99312217 +6.5 -3.99329038 +6.6 -3.99343484 +6.7 -3.99355867 +6.8 -3.99366461 +6.9 -3.99375509 +7.0 -3.99383222 +7.5 -3.99407450 +8.0 -3.99417600 +8.5 -3.99421427 +9.0 -3.99422631 +9.5 -3.99422880 +10.0 -3.99422869 diff --git a/H8_cc-pvdz/plot_pes.gnu b/H8_cc-pvdz/plot_pes.gnu index 8a859ef..82cfaa0 100644 --- a/H8_cc-pvdz/plot_pes.gnu +++ b/H8_cc-pvdz/plot_pes.gnu @@ -103,7 +103,8 @@ unset ylabel set format y "" plot 'pes_rhf.dat' w l ls 1 notitle, \ - 'pes_ooCIe2.dat' w l ls 3 notitle, \ + 'pes_ooCISD.dat' w l ls 3 notitle, \ + 'pes_ooCIs0.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, \ diff --git a/HF_cc-pvdz/pes_ooCIo2.5.dat b/HF_cc-pvdz/pes_ooCIo2.5.dat index f3899fd..e38e917 100644 --- a/HF_cc-pvdz/pes_ooCIo2.5.dat +++ b/HF_cc-pvdz/pes_ooCIo2.5.dat @@ -1,27 +1,27 @@ -0.5 -99.51017843 -0.55 -99.76465388 -0.6 -99.93576075 -0.65 -100.05001799 -0.7 -100.12503738 -0.75 -100.17277121 -0.8 -100.20141478 -0.85 -100.21665469 -0.9 -100.22251507 -0.95 -100.22186088 -1.0 -100.21671991 -1.05 -100.20854497 -1.1 -100.19838000 -1.15 -100.18698026 -1.2 -100.17489818 -1.25 -100.16254053 -1.3 -100.15020732 -1.35 -100.13811626 -1.4 -100.12806988 -1.45 -100.11708460 -1.5 -100.10672544 -1.6 -100.08796122 -1.7 -100.07185966 -1.8 -100.05844511 +0.5 -99.51049423 +0.55 -99.76498513 +0.6 -99.93609557 +0.65 -100.05034532 +0.7 -100.12538910 +0.75 -100.17315646 +0.8 -100.20183456 +0.85 -100.21712582 +0.9 -100.22305235 +0.95 -100.22246621 +1.0 -100.21740068 +1.05 -100.20931284 +1.1 -100.19924285 +1.15 -100.18794345 +1.2 -100.17597871 +1.25 -100.16376528 +1.3 -100.15157460 +1.35 -100.13964258 +1.4 -100.12812586 +1.45 -100.11714242 +1.5 -100.10675956 +1.6 -100.08796099 +1.7 -100.07188006 +1.8 -100.05846567 1.9 -100.04754304 2.0 -100.03885483 2.1 -100.03209468 diff --git a/HF_cc-pvdz/pes_ooCIo3.dat b/HF_cc-pvdz/pes_ooCIo3.dat index 6a519f3..69354a0 100644 --- a/HF_cc-pvdz/pes_ooCIo3.dat +++ b/HF_cc-pvdz/pes_ooCIo3.dat @@ -8,9 +8,9 @@ 0.85 -100.22126897 0.9 -100.22645291 0.95 -100.22684695 -1.0 -100.22099617 -1.05 -100.21299888 -1.1 -100.20393725 +1.0 -100.22189555 +1.05 -100.21391078 +1.1 -100.20393898 1.15 -100.19274004 1.2 -100.17996775 1.25 -100.16836625 diff --git a/N2_cc-pvdz/pes_ooCISD.dat b/N2_cc-pvdz/pes_ooCISD.dat index 230167f..9b28fd9 100644 --- a/N2_cc-pvdz/pes_ooCISD.dat +++ b/N2_cc-pvdz/pes_ooCISD.dat @@ -18,22 +18,22 @@ 1.9 -108.822690193383 2.0 -108.780876962787 2.1 -108.743892011674 -2.2 -108.711267959713 -2.3 -108.682518942806 -2.4 -108.657172112495 -2.5 -108.634800071595 -2.6 -108.615012083021 -2.7 -108.597476216572 -2.8 -108.581901549321 -2.9 -108.568047140589 -3.0 -108.555705854995 -3.1 -108.544701024201 -3.2 -108.534880663381 -3.3 -108.526115676328 -3.4 -108.518291124898 -3.5 -108.511306528701 -3.6 -108.505069793727 -3.7 -108.499501230597 -3.8 -108.494525945383 -3.9 -108.490076736653 -4.0 -108.486093329914 +2.2 -108.71837444 +2.3 -108.70034984 +2.4 -108.68649206 +2.5 -108.67537935 +2.6 -108.66619031 +2.7 -108.65846819 +2.8 -108.65192512 +2.9 -108.64635882 +3.0 -108.64161315 +3.1 -108.63756200 +3.2 -108.63409921 +3.3 -108.63113709 +3.4 -108.62859989 +3.5 -108.62642535 +3.6 -108.62456063 +3.7 -108.62296144 +3.8 -108.62159115 +3.9 -108.62041774 +4.0 -108.61941453 diff --git a/N2_cc-pvdz/pes_ooCISD_1.dat b/N2_cc-pvdz/pes_ooCISD_1.dat new file mode 100644 index 0000000..230167f --- /dev/null +++ b/N2_cc-pvdz/pes_ooCISD_1.dat @@ -0,0 +1,39 @@ +0.7 -107.832410786683 +0.75 -108.307265184115 +0.8 -108.643656737420 +0.85 -108.877803623474 +0.9 -109.036410169880 +0.95 -109.139213468902 +1.0 -109.200949771735 +1.05 -109.232743592792 +1.1 -109.242906214929 +1.15 -109.237692902266 +1.2 -109.221761115240 +1.3 -109.170666360184 +1.4 -109.107738310016 +1.5 -109.042607093037 +1.6 -108.980055712832 +1.7 -108.922185603308 +1.8 -108.869711173976 +1.9 -108.822690193383 +2.0 -108.780876962787 +2.1 -108.743892011674 +2.2 -108.711267959713 +2.3 -108.682518942806 +2.4 -108.657172112495 +2.5 -108.634800071595 +2.6 -108.615012083021 +2.7 -108.597476216572 +2.8 -108.581901549321 +2.9 -108.568047140589 +3.0 -108.555705854995 +3.1 -108.544701024201 +3.2 -108.534880663381 +3.3 -108.526115676328 +3.4 -108.518291124898 +3.5 -108.511306528701 +3.6 -108.505069793727 +3.7 -108.499501230597 +3.8 -108.494525945383 +3.9 -108.490076736653 +4.0 -108.486093329914 diff --git a/N2_cc-pvdz/pes_ooCIo1.5.dat b/N2_cc-pvdz/pes_ooCIo1.5.dat index 7c7c4b9..8ed8e33 100644 --- a/N2_cc-pvdz/pes_ooCIo1.5.dat +++ b/N2_cc-pvdz/pes_ooCIo1.5.dat @@ -1,9 +1,9 @@ -0.7 -107.74871642 -0.75 -108.22050235 -0.8 -108.55380684 -0.85 -108.78481466 -0.9 -108.94031336 -0.95 -109.03999242 +0.7 -107.74871776 +0.75 -108.22050406 +0.8 -108.55380726 +0.85 -108.78489429 +0.9 -108.94038227 +0.95 -109.04004143 1.0 -109.09857698 1.05 -109.12709327 1.1 -109.13390074 @@ -12,28 +12,28 @@ 1.3 -109.05277476 1.4 -108.99015203 1.5 -108.92630823 -1.6 -108.86607732 -1.7 -108.81138716 +1.6 -108.86608525 +1.7 -108.81142546 1.8 -108.76224899 1.9 -108.71823700 -2.0 -108.67902367 -2.1 -108.64403663 -2.2 -108.61291456 -2.3 -108.64599804 -2.4 -108.56030919 -2.5 -108.62828385 -2.6 -108.61937509 -2.7 -108.61317745 -2.8 -108.60803463 -2.9 -108.60376402 -3.0 -108.59986051 -3.1 -108.59663400 -3.2 -108.59394754 -3.3 -108.59291357 -3.4 -108.59079625 -3.5 -108.58776733 -3.6 -108.58736301 -3.7 -108.58493094 -3.8 -108.58351832 -3.9 -108.58387209 +2.0 -108.68372821 +2.1 -108.66813890 +2.2 -108.65710213 +2.3 -108.64599601 +2.4 -108.63414602 +2.5 -108.62601486 +2.6 -108.61902106 +2.7 -108.61300816 +2.8 -108.60784488 +2.9 -108.60341746 +3.0 -108.59962501 +3.1 -108.59637803 +3.2 -108.59359686 +3.3 -108.59121390 +3.4 -108.58917065 +3.5 -108.58741806 +3.6 -108.58591411 +3.7 -108.58462390 +3.8 -108.58385972 +3.9 -108.58291033 4.0 -108.58209920 diff --git a/N2_cc-pvdz/pes_ooCIo2.5.dat b/N2_cc-pvdz/pes_ooCIo2.5.dat index 8489f5c..0b09ad9 100644 --- a/N2_cc-pvdz/pes_ooCIo2.5.dat +++ b/N2_cc-pvdz/pes_ooCIo2.5.dat @@ -11,3 +11,8 @@ 1.2 -109.23885243 1.3 -109.19232686 1.4 -109.13502631 +1.5 -109.08085581 +1.6 -109.02260216 +1.7 -108.97456377 +1.8 -108.93327812 +1.9 -108.90635486 diff --git a/N2_cc-pvdz/pes_ooCIo2.dat b/N2_cc-pvdz/pes_ooCIo2.dat index fbf3973..f036a93 100644 --- a/N2_cc-pvdz/pes_ooCIo2.dat +++ b/N2_cc-pvdz/pes_ooCIo2.dat @@ -10,30 +10,30 @@ 1.15 -109.24579210 1.2 -109.23099766 1.3 -109.18267401 -1.4 -109.12332649 -1.5 -109.05982689 -1.6 -109.00578012 -1.7 -108.95470159 -1.8 -108.91017348 -1.9 -108.86886257 -2.0 -108.84077599 -2.1 -108.83459323 -2.2 -108.79134844 -2.3 -108.77217521 -2.4 -108.75588400 -2.5 -108.74188060 -2.6 -108.72458918 -2.7 -108.71923631 -2.8 -108.71012874 -2.9 -108.70097423 -3.0 -108.69402485 -3.1 -108.68911921 -3.2 -108.67308683 -3.3 -108.67141560 -3.4 -108.67002245 -3.5 -108.66886371 -3.6 -108.66789843 +1.4 -109.12328210 +1.5 -109.06278246 +1.6 -109.00597809 +1.7 -108.95506279 +1.8 -108.91065616 +1.9 -108.87276158 +2.0 -108.84078194 +2.1 -108.81391084 +2.2 -108.79128242 +2.3 -108.77211641 +2.4 -108.75575744 +2.5 -108.74169663 +2.6 -108.72975073 +2.7 -108.71922588 +2.8 -108.71014078 +2.9 -108.70216973 +3.0 -108.69520213 +3.1 -108.68912338 +3.2 -108.68380575 +3.3 -108.67914752 +3.4 -108.67506265 +3.5 -108.67147835 +3.6 -108.66818743 3.7 -108.66708106 3.8 -108.66640313 3.9 -108.66582706 -4.0 -108.66535194 +4.0 -108.66535613 diff --git a/ethylene_cc-pvdz/pes_ooCISD.dat b/ethylene_cc-pvdz/pes_ooCISD.dat index 24c0b88..504da52 100644 --- a/ethylene_cc-pvdz/pes_ooCISD.dat +++ b/ethylene_cc-pvdz/pes_ooCISD.dat @@ -30,26 +30,27 @@ 4.6 -78.01748590 4.8 -77.99543404 5.0 -77.97561704 -5.2 -77.95785665 -5.4 -77.94197419 -5.6 -77.92779563 -5.8 -77.91515801 -6.0 -77.90390895 -6.2 -77.89390893 -6.4 -77.88502911 -6.6 -77.87715338 -6.8 -77.87017511 -7.0 -77.86399905 -7.2 -77.85853801 -7.4 -77.85371432 -7.6 -77.84945789 -7.8 -77.84570481 -8.0 -77.84239817 -9.0 -77.83092364 -10.0 -77.82474277 -11.0 -77.82116655 -12.0 -77.81883790 -13.0 -77.81713599 -14.0 -77.81579465 -15.0 -77.81469440 -16.0 -77.81377326 +5.2 -77.96416601 +5.4 -77.97025089 +5.6 -77.97503635 +5.8 -77.97883175 +6.0 -77.98187217 +6.2 -77.98433447 +6.4 -77.98634845 +6.6 -77.98801210 +6.8 -77.98939482 +7.0 -77.99054956 +7.2 -77.99151625 +7.4 -77.99232654 +7.6 -77.99300663 +7.8 -77.99357738 +8.0 -77.99405756 +9.0 -77.99558556 +10.0 -77.99640748 +11.0 -77.99693986 +12.0 -77.99730117 +13.0 -77.99754969 +14.0 -77.99772634 +15.0 -77.99785411 +16.0 -77.99794883 + diff --git a/ethylene_cc-pvdz/pes_ooCIo1.5.dat b/ethylene_cc-pvdz/pes_ooCIo1.5.dat index e193656..33008fc 100644 --- a/ethylene_cc-pvdz/pes_ooCIo1.5.dat +++ b/ethylene_cc-pvdz/pes_ooCIo1.5.dat @@ -6,7 +6,7 @@ 2.0 -78.06595816 2.1 -78.13270634 2.2 -78.17793477 -2.3 -78.20660387 +2.3 -78.20670529 2.4 -78.22287900 2.5 -78.22943553 2.52053 -78.22989302 @@ -19,37 +19,37 @@ 3.2 -78.15167713 3.3 -78.13425717 3.4 -78.11675580 -3.5 -78.09933220 -3.6 -78.08227883 -3.7 -78.06562489 -3.8 -78.04956936 -3.9 -78.03406873 +3.5 -78.09934167 +3.6 -78.08230615 +3.7 -78.06565911 +3.8 -78.04961625 +3.9 -78.03407094 4.0 -78.01922720 -4.2 -77.99146232 +4.2 -77.99180165 4.4 -77.96612588 -4.6 -77.94323302 +4.6 -77.94324505 4.8 -77.92350615 -5.0 -77.90416517 -5.2 -77.88845438 -5.4 -77.87353157 -5.6 -77.85932726 -5.8 -77.84808309 -6.0 -77.83727518 -6.2 -77.82759369 -6.4 -77.75618965 -6.6 -77.75774379 -6.8 -77.80126271 -7.0 -77.80233017 -7.2 -77.80322379 -7.4 -77.80397424 -7.6 -77.80460250 -7.8 -77.80513072 -8.0 -77.80557176 -9.0 -77.80696835 -10.0 -77.80770569 -11.0 -77.80817895 -12.0 -77.80849878 -13.0 -77.80871785 -14.0 -77.80887348 -15.0 -77.80898632 -16.0 -77.80906971 +5.0 -77.90879814 +5.2 -77.91728897 +5.4 -77.92395399 +5.6 -77.92921019 +5.8 -77.93338883 +6.0 -77.93674304 +6.2 -77.93946383 +6.4 -77.94169024 +6.6 -77.94352844 +6.8 -77.94505447 +7.0 -77.94632661 +7.2 -77.94738932 +7.4 -77.94827747 +7.6 -77.94902124 +7.8 -77.94964315 +8.0 -77.95016453 +9.0 -77.95178951 +10.0 -77.95265069 +11.0 -77.95321153 +12.0 -77.95358498 +13.0 -77.95380868 +14.0 -77.95400389 +15.0 -77.95412585 +16.0 -77.95424013 diff --git a/ethylene_cc-pvdz/pes_ooCIo2.5.dat b/ethylene_cc-pvdz/pes_ooCIo2.5.dat new file mode 100644 index 0000000..5499266 --- /dev/null +++ b/ethylene_cc-pvdz/pes_ooCIo2.5.dat @@ -0,0 +1,5 @@ +2.2 -78.27556559 +2.3 -78.30446932 +2.4 -78.32070928 +2.5 -78.32731246 +2.52053 -78.32771016 diff --git a/ethylene_cc-pvdz/pes_ooCIs0.dat b/ethylene_cc-pvdz/pes_ooCIs0.dat new file mode 100644 index 0000000..b7c9628 --- /dev/null +++ b/ethylene_cc-pvdz/pes_ooCIs0.dat @@ -0,0 +1,7 @@ +10.0 -77.91689322 +11.0 -77.91740418 +12.0 -77.91774646 +13.0 -77.91798063 +14.0 -77.91814656 +15.0 -77.91826619 +16.0 -77.91835467 diff --git a/ethylene_cc-pvdz/plot_error.gnu b/ethylene_cc-pvdz/plot_error.gnu index 667c964..03bc304 100644 --- a/ethylene_cc-pvdz/plot_error.gnu +++ b/ethylene_cc-pvdz/plot_error.gnu @@ -74,7 +74,8 @@ 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_ooCISDT.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, \ diff --git a/ethylene_cc-pvdz/plot_pes.gnu b/ethylene_cc-pvdz/plot_pes.gnu index ac1ca15..51dafee 100644 --- a/ethylene_cc-pvdz/plot_pes.gnu +++ b/ethylene_cc-pvdz/plot_pes.gnu @@ -120,7 +120,8 @@ plot 'pes_rhf.dat' w l ls 1 notitle, \ 'pes_ooCIo1.5.dat' w l ls 5 notitle, \ 'pes_ooCIo2.dat' w l ls 4 notitle, \ 'pes_ooCISD.dat' w l ls 3 notitle, \ - 'pes_ooCISDT.dat' w l ls 3 notitle, \ + 'pes_ooCISDT.dat' w l ls 3 notitle, \ + 'pes_ooCIs0.dat' w l ls 8 notitle, \ 'pes_fci.dat' w l ls 2 notitle ###################################################################################