From 41d70b88c99ff109758d39d591e7790e5f2d560f Mon Sep 17 00:00:00 2001 From: kossoski Date: Tue, 8 Feb 2022 19:34:33 +0100 Subject: [PATCH] update --- Be2_cc-pvtz/pes_ooCIo3.dat | 2 +- F2_cc-pvdz/pes_ooCIo2.5.dat | 14 +++---- H2O_cc-pvdz/pes_ooCIs0.dat | 47 ++++++++++++++++++++++++ H2O_cc-pvdz/plot_pes.gnu | 2 + H4_cc-pvdz/pes_ooCIs0.dat | 73 +++++++++++++++++++++++++++++++++++++ HF_cc-pvdz/pes_ooCIo3.dat | 7 ++++ HF_cc-pvdz/plot_error.gnu | 1 + HF_cc-pvdz/plot_pes.gnu | 1 + N2_cc-pvdz/pes_ooCIo2.5.dat | 8 ++++ N2_cc-pvdz/pes_ooCIs2.dat | 1 + N2_cc-pvdz/plot_error.gnu | 1 + 11 files changed, 149 insertions(+), 8 deletions(-) create mode 100644 H2O_cc-pvdz/pes_ooCIs0.dat create mode 100644 H4_cc-pvdz/pes_ooCIs0.dat create mode 100644 HF_cc-pvdz/pes_ooCIo3.dat create mode 100644 N2_cc-pvdz/pes_ooCIo2.5.dat diff --git a/Be2_cc-pvtz/pes_ooCIo3.dat b/Be2_cc-pvtz/pes_ooCIo3.dat index d3ab27f..1fdede9 100644 --- a/Be2_cc-pvtz/pes_ooCIo3.dat +++ b/Be2_cc-pvtz/pes_ooCIo3.dat @@ -7,5 +7,5 @@ 2.6 -29.25279976 2.7 -29.25196533 2.8 -29.25105208 -2.9 -29.25017827 +2.9 -29.25017876 3.0 -29.24960896 diff --git a/F2_cc-pvdz/pes_ooCIo2.5.dat b/F2_cc-pvdz/pes_ooCIo2.5.dat index dd25455..4fc138a 100644 --- a/F2_cc-pvdz/pes_ooCIo2.5.dat +++ b/F2_cc-pvdz/pes_ooCIo2.5.dat @@ -2,14 +2,14 @@ 1.0 -198.79407622 1.05 -198.88569475 1.1 -198.95111686 -1.15 -198.99823375 +1.15 -198.99831425 1.2 -199.02945917 -1.25 -199.05233009 +1.25 -199.05242023 1.3 -199.06640451 1.35 -199.07462221 -1.4 -199.07873690 -1.45 -199.07921423 +1.4 -199.07876292 +1.45 -199.07921424 1.5 -199.07865537 -1.55 -199.07544215 -1.6 -199.07250086 -1.65 -199.06805953 +1.55 -199.07569046 +1.6 -199.07250144 +1.65 -199.06832994 diff --git a/H2O_cc-pvdz/pes_ooCIs0.dat b/H2O_cc-pvdz/pes_ooCIs0.dat new file mode 100644 index 0000000..8a8bd6b --- /dev/null +++ b/H2O_cc-pvdz/pes_ooCIs0.dat @@ -0,0 +1,47 @@ +0.6 -75.42691729 +0.65 -75.67885473 +0.7 -75.85038741 +0.75 -75.96464335 +0.8 -76.03830990 +0.85 -76.08259638 +0.9 -76.10585982 +0.9572 -76.11461376 +1.0 -76.11220273 +1.05 -76.10279200 +1.1 -76.08854808 +1.2 -76.05226830 +1.3 -76.01263193 +1.4 -75.97442016 +1.5 -75.93991676 +1.6 -75.91002110 +1.7 -75.88487752 +1.8 -75.86423045 +1.9 -75.84762657 +2.0 -75.83453702 +2.1 -75.82444321 +2.2 -75.72660603 +2.3 -75.73002742 +2.4 -75.73287393 +2.5 -75.73508924 +2.6 -75.74074528 +2.8 -75.74289267 +2.9 -75.74353099 +3.0 -75.74397898 +3.1 -75.74428993 +3.2 -75.74450253 +3.3 -75.74464287 +3.4 -75.74473494 +3.5 -75.74479027 +3.6 -75.74076603 +3.7 -75.74078401 +3.8 -75.74079207 +3.9 -75.74079499 +4.0 -75.74079498 +4.5 -75.74066574 +5.0 -75.74066124 +5.5 -75.74066043 +6.0 -75.74066034 +6.5 -75.74066033 +7.0 -75.74066032 +7.5 -75.74066017 +8.0 -75.74066020 diff --git a/H2O_cc-pvdz/plot_pes.gnu b/H2O_cc-pvdz/plot_pes.gnu index 4a2aeaa..f94c77d 100644 --- a/H2O_cc-pvdz/plot_pes.gnu +++ b/H2O_cc-pvdz/plot_pes.gnu @@ -122,6 +122,8 @@ plot 'pes_rhf.dat' w l ls 1 notitle, \ 'pes_ooCISD.dat' w l ls 3 notitle, \ 'pes_ooCIo1.dat' w l ls 4 notitle, \ 'pes_ooCIo2.dat' w l ls 4 notitle, \ + 'pes_ooCIs0.dat' w l ls 8 notitle, \ + 'pes_ooCIs2.dat' w l ls 8 notitle, \ 'pes_fci.dat' w l ls 2 notitle # 'pes_ooCIo1.5.dat' w l ls 5 notitle, \ # 'pes_ooCIo2.5.dat' w l ls 5 notitle, \ diff --git a/H4_cc-pvdz/pes_ooCIs0.dat b/H4_cc-pvdz/pes_ooCIs0.dat new file mode 100644 index 0000000..8129ae6 --- /dev/null +++ b/H4_cc-pvdz/pes_ooCIs0.dat @@ -0,0 +1,73 @@ +1.0 -1.87093780 +1.1 -2.00703188 +1.2 -2.09939272 +1.3 -2.16114752 +1.35 -2.18338085 +1.4 -2.20098642 +1.45 -2.21465102 +1.5 -2.22495358 +1.55 -2.23238366 +1.6 -2.23736127 +1.65 -2.24024363 +1.7 -2.24134036 +1.75 -2.24091537 +1.8 -2.23919829 +1.85 -2.23638749 +1.9 -2.23265404 +2.0 -2.22299762 +2.1 -2.21120610 +2.2 -2.19802330 +2.3 -2.18402061 +2.4 -2.16963707 +2.5 -2.15521311 +2.6 -2.14101233 +2.7 -2.12723918 +2.8 -2.11405085 +2.9 -2.10156571 +3.0 -2.03572268 +3.1 -2.02543423 +3.2 -2.01791460 +3.3 -2.01230964 +3.4 -2.00806061 +3.5 -2.00481817 +3.6 -2.00234611 +3.7 -2.00047312 +3.8 -1.99906882 +3.9 -1.99803129 +4.0 -1.99727963 +4.1 -1.99674903 +4.2 -1.99638810 +4.3 -1.99615600 +4.4 -1.99602025 +4.5 -1.99595570 +4.6 -1.99594247 +4.7 -1.99596543 +4.8 -1.99601298 +4.9 -1.99607641 +5.0 -1.99614921 +5.1 -1.99622662 +5.2 -1.99630541 +5.3 -1.99638294 +5.4 -1.99645761 +5.5 -1.99652844 +5.6 -1.05592414 +5.7 -1.05195414 +5.8 -1.99671177 +5.9 -1.99676270 +6.0 -1.99680902 +6.1 -1.99685033 +6.2 -1.99688731 +6.3 -1.99692009 +6.4 -1.99694886 +6.5 -1.99697443 +6.6 -1.99699651 +6.7 -1.99701560 +6.8 -1.99703285 +6.9 -1.99704682 +7.0 -1.99705963 +7.5 -1.99709871 +8.0 -1.99711359 +8.5 -1.99711732 +9.0 -1.99711723 +9.5 -1.99711592 +10.0 -1.99711487 diff --git a/HF_cc-pvdz/pes_ooCIo3.dat b/HF_cc-pvdz/pes_ooCIo3.dat new file mode 100644 index 0000000..f87e4f1 --- /dev/null +++ b/HF_cc-pvdz/pes_ooCIo3.dat @@ -0,0 +1,7 @@ +0.5 -99.51299514 +0.55 -99.76770787 +0.6 -99.93901362 +0.65 -100.05395002 +0.7 -100.12857177 +0.75 -100.17623091 +0.8 -100.20523177 diff --git a/HF_cc-pvdz/plot_error.gnu b/HF_cc-pvdz/plot_error.gnu index e925621..2030180 100644 --- a/HF_cc-pvdz/plot_error.gnu +++ b/HF_cc-pvdz/plot_error.gnu @@ -82,6 +82,7 @@ plot '< paste pes_fci.dat pes_rhf.dat' using 1:($4-$2) w l ls 1 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_ooCIo3.dat' using 1:($4-$2) w l ls 4 notitle, \ '< paste pes_fci.dat pes_fci.dat' using 1:($4-$2) w l ls 2 notitle ################################################################################### diff --git a/HF_cc-pvdz/plot_pes.gnu b/HF_cc-pvdz/plot_pes.gnu index f1adfb2..67c6392 100644 --- a/HF_cc-pvdz/plot_pes.gnu +++ b/HF_cc-pvdz/plot_pes.gnu @@ -136,6 +136,7 @@ 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_ooCIo2.5.dat' w l ls 5 notitle, \ + 'pes_ooCIo3.dat' w l ls 4 notitle, \ 'pes_fci.dat' w l ls 2 notitle ################################################################################### diff --git a/N2_cc-pvdz/pes_ooCIo2.5.dat b/N2_cc-pvdz/pes_ooCIo2.5.dat new file mode 100644 index 0000000..dce3c56 --- /dev/null +++ b/N2_cc-pvdz/pes_ooCIo2.5.dat @@ -0,0 +1,8 @@ +0.7 -107.83736408 +0.75 -108.31287192 +0.8 -108.64998420 +0.85 -108.88499266 +0.9 -109.04455228 +0.95 -109.14843206 +1.0 -109.21141940 +1.05 -109.24459583 diff --git a/N2_cc-pvdz/pes_ooCIs2.dat b/N2_cc-pvdz/pes_ooCIs2.dat index 9a09557..0f019b2 100644 --- a/N2_cc-pvdz/pes_ooCIs2.dat +++ b/N2_cc-pvdz/pes_ooCIs2.dat @@ -16,3 +16,4 @@ 1.7 -108.88504368 1.8 -108.79981923 1.9 -108.81930451 +2.0 -108.79666419 diff --git a/N2_cc-pvdz/plot_error.gnu b/N2_cc-pvdz/plot_error.gnu index 222cb06..3da1eb5 100644 --- a/N2_cc-pvdz/plot_error.gnu +++ b/N2_cc-pvdz/plot_error.gnu @@ -78,6 +78,7 @@ 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 ###################################################################################