From 24868c5b0d492f09adbd6e140d69f2c37928d340 Mon Sep 17 00:00:00 2001 From: kossoski Date: Mon, 7 Mar 2022 15:36:36 +0100 Subject: [PATCH] fitting details and corrected ethylene --- H4_cc-pvdz/fit_eq.gnu | 2 +- H4_cc-pvdz/fit_eq_0.gnu | 2 +- H4_cc-pvdz/xe.gnu | 2 +- H8_cc-pvdz/xe.gnu | 2 +- HF_cc-pvdz/fit_eq.gnu | 178 ++++++++++---- HF_cc-pvdz/fit_eq_1.gnu | 380 ++++++++++++++++++++++++++++++ HF_cc-pvtz/pes_s4.dat | 11 +- Manuscript/ethylene_freq.pdf | Bin 7812 -> 7526 bytes Manuscript/ethylene_pes.pdf | Bin 12928 -> 12697 bytes Manuscript/ethylene_pes_error.pdf | Bin 11054 -> 10848 bytes Manuscript/ethylene_xe.pdf | Bin 7946 -> 7709 bytes Manuscript/freq.pdf | Bin 10994 -> 10907 bytes Manuscript/freq_opt.pdf | Bin 0 -> 9802 bytes Manuscript/seniority.tex | 6 +- Manuscript/sup.tex | 18 +- Manuscript/xe.pdf | Bin 10970 -> 11016 bytes Manuscript/xe_opt.pdf | Bin 0 -> 9851 bytes ethylene_cc-pvdz/fit_eq.gnu | 2 +- ethylene_cc-pvdz/fit_eq_1.gnu | 2 +- ethylene_cc-pvdz/freq.gnu | 7 +- ethylene_cc-pvdz/plot_error.gnu | 2 +- ethylene_cc-pvdz/plot_error_1.gnu | 2 +- ethylene_cc-pvdz/plot_pes.gnu | 2 +- ethylene_cc-pvdz/plot_pes_1.gnu | 2 +- ethylene_cc-pvdz/xe.gnu | 22 +- plot_all/freq.gnu | 6 +- plot_all/freq_opt.gnu | 6 +- plot_all/xe.gnu | 19 +- plot_all/xe_opt.gnu | 19 +- 29 files changed, 588 insertions(+), 104 deletions(-) create mode 100644 HF_cc-pvdz/fit_eq_1.gnu create mode 100644 Manuscript/freq_opt.pdf create mode 100644 Manuscript/xe_opt.pdf diff --git a/H4_cc-pvdz/fit_eq.gnu b/H4_cc-pvdz/fit_eq.gnu index dc9f586..af4d219 100644 --- a/H4_cc-pvdz/fit_eq.gnu +++ b/H4_cc-pvdz/fit_eq.gnu @@ -39,7 +39,7 @@ set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 set style line 15 dt 2 lw 2 linecolor rgb "sea-green" pt 7 ps 2 set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2 -set xlabel "Distance ({\305})" +set xlabel "Distance (a_{0})" set ylabel 'Energy (Hartree)' # check if file exists diff --git a/H4_cc-pvdz/fit_eq_0.gnu b/H4_cc-pvdz/fit_eq_0.gnu index 845ce33..21f63a3 100644 --- a/H4_cc-pvdz/fit_eq_0.gnu +++ b/H4_cc-pvdz/fit_eq_0.gnu @@ -35,7 +35,7 @@ set style line 6 dt 1 lw 3 linecolor rgb "orange" set style line 7 dt 2 lw 3 linecolor rgb "orange" set style line 9 dt 1 lw 2 linecolor rgb "violet" -set xlabel "Distance ({\305})" +set xlabel "Distance (a_{0})" set ylabel 'Energy (Hartree)' # function for fitting diff --git a/H4_cc-pvdz/xe.gnu b/H4_cc-pvdz/xe.gnu index d6d0001..e9afe63 100644 --- a/H4_cc-pvdz/xe.gnu +++ b/H4_cc-pvdz/xe.gnu @@ -48,7 +48,7 @@ set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2 set xlabel 'Number of determinants' -set ylabel "Equilibrium distance ({\305})" +set ylabel "Equilibrium distance (a_{0})" ################################################################################### ################################################################################### diff --git a/H8_cc-pvdz/xe.gnu b/H8_cc-pvdz/xe.gnu index 2bf3073..4b4b840 100644 --- a/H8_cc-pvdz/xe.gnu +++ b/H8_cc-pvdz/xe.gnu @@ -48,7 +48,7 @@ set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2 set xlabel 'Number of determinants' -set ylabel "Equilibrium distance ({\305})" +set ylabel "Equilibrium distance (a_{0})" ################################################################################### ################################################################################### diff --git a/HF_cc-pvdz/fit_eq.gnu b/HF_cc-pvdz/fit_eq.gnu index 7d7bf51..073e01f 100644 --- a/HF_cc-pvdz/fit_eq.gnu +++ b/HF_cc-pvdz/fit_eq.gnu @@ -12,8 +12,7 @@ set encoding iso_8859_1 ################################################################################### ################################################################################### # SYSTEM DEPENDENT PART: -xmin=0.80 -xmax=1.10 +delx=0.15 set xrange[0.5:6.0] @@ -66,6 +65,31 @@ D21=0.0;a21=1.0;xe21=1.0;C21=0.0 D22=0.0;a22=1.0;xe22=1.0;C22=0.0 D23=0.0;a23=1.0;xe23=1.0;C23=0.0 D24=0.0;a24=1.0;xe24=1.0;C24=0.0 +xmin0=0.8;xmax0=1.1 +xmin1=0.8;xmax1=1.1 +xmin2=0.8;xmax2=1.1 +xmin3=0.8;xmax3=1.1 +xmin4=0.8;xmax4=1.1 +xmin5=0.8;xmax5=1.1 +xmin6=0.8;xmax6=1.1 +xmin7=0.8;xmax7=1.1 +xmin8=0.8;xmax8=1.1 +xmin9=0.8;xmax9=1.1 +xmin10=0.8;xmax10=1.1 +xmin11=0.8;xmax11=1.1 +xmin12=0.8;xmax12=1.1 +xmin13=0.8;xmax13=1.1 +xmin14=0.8;xmax14=1.1 +xmin15=0.8;xmax15=1.1 +xmin16=0.8;xmax16=1.1 +xmin17=0.8;xmax17=1.1 +xmin18=0.8;xmax18=1.1 +xmin19=0.8;xmax19=1.1 +xmin20=0.8;xmax20=1.1 +xmin21=0.8;xmax21=1.1 +xmin22=0.8;xmax22=1.1 +xmin23=0.8;xmax23=1.1 +xmin24=0.8;xmax24=1.1 # function for fitting @@ -76,7 +100,9 @@ stats filename using 1:2 nooutput a0=1.0; xe0=STATS_pos_min_y; C0=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D0=last_y-C0 -fit [xmin:xmax] [*:*] f0(x) filename u 1:($2) via D0,a0,xe0,C0 +xmin0=xe0-delx +xmax0=xe0+delx +fit [xmin0:xmax0] [*:*] f0(x) filename u 1:($2) via D0,a0,xe0,C0 } f1(x) = D1*(1-exp(-a1*(x-xe1)))**2+C1 @@ -86,7 +112,9 @@ stats filename using 1:2 nooutput a1=1.0; xe1=STATS_pos_min_y; C1=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D1=last_y-C1 -fit [xmin:xmax] [*:*] f1(x) filename u 1:($2) via D1,a1,xe1,C1 +xmin1=xe1-delx +xmax1=xe1+delx +fit [xmin1:xmax1] [*:*] f1(x) filename u 1:($2) via D1,a1,xe1,C1 } f2(x) = D2*(1-exp(-a2*(x-xe2)))**2+C2 @@ -96,7 +124,9 @@ stats filename using 1:2 nooutput a2=1.0; xe2=STATS_pos_min_y; C2=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D2=last_y-C2 -fit [xmin:xmax] [*:*] f2(x) filename u 1:($2) via D2,a2,xe2,C2 +xmin2=xe2-delx +xmax2=xe2+delx +fit [xmin2:xmax2] [*:*] f2(x) filename u 1:($2) via D2,a2,xe2,C2 } f3(x) = D3*(1-exp(-a3*(x-xe3)))**2+C3 @@ -106,7 +136,9 @@ stats filename using 1:2 nooutput a3=1.0; xe3=STATS_pos_min_y; C3=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D3=last_y-C3 -fit [xmin:xmax] [*:*] f3(x) filename u 1:($2) via D3,a3,xe3,C3 +xmin3=xe3-delx +xmax3=xe3+delx +fit [xmin3:xmax3] [*:*] f3(x) filename u 1:($2) via D3,a3,xe3,C3 } f4(x) = D4*(1-exp(-a4*(x-xe4)))**2+C4 @@ -116,7 +148,9 @@ stats filename using 1:2 nooutput a4=1.0; xe4=STATS_pos_min_y; C4=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D4=last_y-C4 -fit [xmin:xmax] [*:*] f4(x) filename u 1:($2) via D4,a4,xe4,C4 +xmin4=xe4-delx +xmax4=xe4+delx +fit [xmin4:xmax4] [*:*] f4(x) filename u 1:($2) via D4,a4,xe4,C4 } f5(x) = D5*(1-exp(-a5*(x-xe5)))**2+C5 @@ -126,7 +160,9 @@ stats filename using 1:2 nooutput a5=1.0; xe5=STATS_pos_min_y; C5=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D5=last_y-C5 -fit [xmin:xmax] [*:*] f5(x) filename u 1:($2) via D5,a5,xe5,C5 +xmin5=xe5-delx +xmax5=xe5+delx +fit [xmin5:xmax5] [*:*] f5(x) filename u 1:($2) via D5,a5,xe5,C5 } f6(x) = D6*(1-exp(-a6*(x-xe6)))**2+C6 @@ -136,7 +172,9 @@ stats filename using 1:2 nooutput a6=1.0; xe6=STATS_pos_min_y; C6=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D6=last_y-C6 -fit [xmin:xmax] [*:*] f6(x) filename u 1:($2) via D6,a6,xe6,C6 +xmin6=xe6-delx +xmax6=xe6+delx +fit [xmin6:xmax6] [*:*] f6(x) filename u 1:($2) via D6,a6,xe6,C6 } f7(x) = D7*(1-exp(-a7*(x-xe7)))**2+C7 @@ -146,7 +184,9 @@ stats filename using 1:2 nooutput a7=1.0; xe7=STATS_pos_min_y; C7=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D7=last_y-C7 -fit [xmin:xmax] [*:*] f7(x) filename u 1:($2) via D7,a7,xe7,C7 +xmin7=xe7-delx +xmax7=xe7+delx +fit [xmin7:xmax7] [*:*] f7(x) filename u 1:($2) via D7,a7,xe7,C7 } f8(x) = D8*(1-exp(-a8*(x-xe8)))**2+C8 @@ -156,7 +196,9 @@ stats filename using 1:2 nooutput a8=1.0; xe8=STATS_pos_min_y; C8=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D8=last_y-C8 -fit [xmin:xmax] [*:*] f8(x) filename u 1:($2) via D8,a8,xe8,C8 +xmin8=xe8-delx +xmax8=xe8+delx +fit [xmin8:xmax8] [*:*] f8(x) filename u 1:($2) via D8,a8,xe8,C8 } f9(x) = D9*(1-exp(-a9*(x-xe9)))**2+C9 @@ -166,7 +208,9 @@ stats filename using 1:2 nooutput a9=1.0; xe9=STATS_pos_min_y; C9=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D9=last_y-C9 -fit [xmin:xmax] [*:*] f9(x) filename u 1:($2) via D9,a9,xe9,C9 +xmin9=xe9-delx +xmax9=xe9+delx +fit [xmin9:xmax9] [*:*] f9(x) filename u 1:($2) via D9,a9,xe9,C9 } f10(x) = D10*(1-exp(-a10*(x-xe10)))**2+C10 @@ -176,7 +220,9 @@ stats filename using 1:2 nooutput a10=1.0; xe10=STATS_pos_min_y; C10=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D10=last_y-C10 -fit [xmin:xmax] [*:*] f10(x) filename u 1:($2) via D10,a10,xe10,C10 +xmin10=xe10-delx +xmax10=xe10+delx +fit [xmin10:xmax10] [*:*] f10(x) filename u 1:($2) via D10,a10,xe10,C10 } f11(x) = D11*(1-exp(-a11*(x-xe11)))**2+C11 @@ -186,7 +232,9 @@ stats filename using 1:2 nooutput a11=1.0; xe11=STATS_pos_min_y; C11=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D11=last_y-C11 -fit [xmin:xmax] [*:*] f11(x) filename u 1:($2) via D11,a11,xe11,C11 +xmin11=xe11-delx +xmax11=xe11+delx +fit [xmin11:xmax11] [*:*] f11(x) filename u 1:($2) via D11,a11,xe11,C11 } f12(x) = D12*(1-exp(-a12*(x-xe12)))**2+C12 @@ -196,7 +244,9 @@ stats filename using 1:2 nooutput a12=1.0; xe12=STATS_pos_min_y; C12=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D12=last_y-C12 -fit [xmin:xmax] [*:*] f12(x) filename u 1:($2) via D12,a12,xe12,C12 +xmin12=xe12-delx +xmax12=xe12+delx +fit [xmin12:xmax12] [*:*] f12(x) filename u 1:($2) via D12,a12,xe12,C12 } f13(x) = D13*(1-exp(-a13*(x-xe13)))**2+C13 @@ -206,7 +256,9 @@ stats filename using 1:2 nooutput a13=1.0; xe13=STATS_pos_min_y; C13=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D13=last_y-C13 -fit [xmin:xmax] [*:*] f13(x) filename u 1:($2) via D13,a13,xe13,C13 +xmin13=xe13-delx +xmax13=xe13+delx +fit [xmin13:xmax13] [*:*] f13(x) filename u 1:($2) via D13,a13,xe13,C13 } f14(x) = D14*(1-exp(-a14*(x-xe14)))**2+C14 @@ -216,7 +268,9 @@ stats filename using 1:2 nooutput a14=1.0; xe14=STATS_pos_min_y; C14=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D14=last_y-C14 -fit [xmin:xmax] [*:*] f14(x) filename u 1:($2) via D14,a14,xe14,C14 +xmin14=xe14-delx +xmax14=xe14+delx +fit [xmin14:xmax14] [*:*] f14(x) filename u 1:($2) via D14,a14,xe14,C14 } f15(x) = D15*(1-exp(-a15*(x-xe15)))**2+C15 @@ -226,7 +280,9 @@ stats filename using 1:2 nooutput a15=1.0; xe15=STATS_pos_min_y; C15=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D15=last_y-C15 -fit [xmin:xmax] [*:*] f15(x) filename u 1:($2) via D15,a15,xe15,C15 +xmin15=xe15-delx +xmax15=xe15+delx +fit [xmin15:xmax15] [*:*] f15(x) filename u 1:($2) via D15,a15,xe15,C15 } f16(x) = D16*(1-exp(-a16*(x-xe16)))**2+C16 @@ -236,7 +292,9 @@ stats filename using 1:2 nooutput a16=1.0; xe16=STATS_pos_min_y; C16=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D16=last_y-C16 -fit [xmin:xmax] [*:*] f16(x) filename u 1:($2) via D16,a16,xe16,C16 +xmin16=xe16-delx +xmax16=xe16+delx +fit [xmin16:xmax16] [*:*] f16(x) filename u 1:($2) via D16,a16,xe16,C16 } f17(x) = D17*(1-exp(-a17*(x-xe17)))**2+C17 @@ -246,7 +304,9 @@ stats filename using 1:2 nooutput a17=1.0; xe17=STATS_pos_min_y; C17=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D17=last_y-C17 -fit [xmin:xmax] [*:*] f17(x) filename u 1:($2) via D17,a17,xe17,C17 +xmin17=xe17-delx +xmax17=xe17+delx +fit [xmin17:xmax17] [*:*] f17(x) filename u 1:($2) via D17,a17,xe17,C17 } f18(x) = D18*(1-exp(-a18*(x-xe18)))**2+C18 @@ -256,7 +316,9 @@ stats filename using 1:2 nooutput a18=1.0; xe18=STATS_pos_min_y; C18=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D18=last_y-C18 -fit [xmin:xmax] [*:*] f18(x) filename u 1:($2) via D18,a18,xe18,C18 +xmin18=xe18-delx +xmax18=xe18+delx +fit [xmin18:xmax18] [*:*] f18(x) filename u 1:($2) via D18,a18,xe18,C18 } f19(x) = D19*(1-exp(-a19*(x-xe19)))**2+C19 @@ -266,7 +328,9 @@ stats filename using 1:2 nooutput a19=1.0; xe19=STATS_pos_min_y; C19=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D19=last_y-C19 -fit [xmin:xmax] [*:*] f19(x) filename u 1:($2) via D19,a19,xe19,C19 +xmin19=xe19-delx +xmax19=xe19+delx +fit [xmin19:xmax19] [*:*] f19(x) filename u 1:($2) via D19,a19,xe19,C19 } f20(x) = D20*(1-exp(-a20*(x-xe20)))**2+C20 @@ -276,7 +340,9 @@ stats filename using 1:2 nooutput a20=1.0; xe20=STATS_pos_min_y; C20=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D20=last_y-C20 -fit [xmin:xmax] [*:*] f20(x) filename u 1:($2) via D20,a20,xe20,C20 +xmin20=xe20-delx +xmax20=xe20+delx +fit [xmin20:xmax20] [*:*] f20(x) filename u 1:($2) via D20,a20,xe20,C20 } f21(x) = D21*(1-exp(-a21*(x-xe21)))**2+C21 @@ -286,7 +352,9 @@ stats filename using 1:2 nooutput a21=1.0; xe21=STATS_pos_min_y; C21=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D21=last_y-C21 -fit [xmin:xmax] [*:*] f21(x) filename u 1:($2) via D21,a21,xe21,C21 +xmin21=xe21-delx +xmax21=xe21+delx +fit [xmin21:xmax21] [*:*] f21(x) filename u 1:($2) via D21,a21,xe21,C21 } f22(x) = D22*(1-exp(-a22*(x-xe22)))**2+C22 @@ -296,7 +364,9 @@ stats filename using 1:2 nooutput a22=1.0; xe22=STATS_pos_min_y; C22=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D22=last_y-C22 -fit [xmin:xmax] [*:*] f22(x) filename u 1:($2) via D22,a22,xe22,C22 +xmin22=xe22-delx +xmax22=xe22+delx +fit [xmin22:xmax22] [*:*] f22(x) filename u 1:($2) via D22,a22,xe22,C22 } f23(x) = D23*(1-exp(-a23*(x-xe23)))**2+C23 @@ -306,7 +376,9 @@ stats filename using 1:2 nooutput a23=1.0; xe23=STATS_pos_min_y; C23=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D23=last_y-C23 -fit [xmin:xmax] [*:*] f23(x) filename u 1:($2) via D23,a23,xe23,C23 +xmin23=xe23-delx +xmax23=xe23+delx +fit [xmin23:xmax23] [*:*] f23(x) filename u 1:($2) via D23,a23,xe23,C23 } f24(x) = D24*(1-exp(-a24*(x-xe24)))**2+C24 @@ -316,7 +388,9 @@ stats filename using 1:2 nooutput a24=1.0; xe24=STATS_pos_min_y; C24=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D24=last_y-C24 -fit [xmin:xmax] [*:*] f24(x) filename u 1:($2) via D24,a24,xe24,C24 +xmin24=xe24-delx +xmax24=xe24+delx +fit [xmin24:xmax24] [*:*] f24(x) filename u 1:($2) via D24,a24,xe24,C24 } ################################################################################### @@ -348,31 +422,31 @@ plot 'pes_rhf.dat' w lp ls 1 notitle, \ 'pes_ooCIo2.5.dat' w lp ls 15 notitle, \ 'pes_ooCIo3.dat' w lp ls 14 notitle, \ 'pes_fci.dat' w lp ls 2 notitle, \ - [xmin:xmax] f0(x) w l ls 9 notitle, \ - [xmin:xmax] f1(x) w l ls 9 notitle, \ - [xmin:xmax] f2(x) w l ls 9 notitle, \ - [xmin:xmax] f3(x) w l ls 9 notitle, \ - [xmin:xmax] f4(x) w l ls 9 notitle, \ - [xmin:xmax] f5(x) w l ls 9 notitle, \ - [xmin:xmax] f6(x) w l ls 9 notitle, \ - [xmin:xmax] f7(x) w l ls 9 notitle, \ - [xmin:xmax] f8(x) w l ls 9 notitle, \ - [xmin:xmax] f9(x) w l ls 9 notitle, \ - [xmin:xmax] f10(x) w l ls 9 notitle, \ - [xmin:xmax] f11(x) w l ls 9 notitle, \ - [xmin:xmax] f12(x) w l ls 9 notitle, \ - [xmin:xmax] f13(x) w l ls 9 notitle, \ - [xmin:xmax] f14(x) w l ls 9 notitle, \ - [xmin:xmax] f15(x) w l ls 9 notitle, \ - [xmin:xmax] f16(x) w l ls 9 notitle, \ - [xmin:xmax] f17(x) w l ls 9 notitle, \ - [xmin:xmax] f18(x) w l ls 9 notitle, \ - [xmin:xmax] f19(x) w l ls 9 notitle, \ - [xmin:xmax] f20(x) w l ls 9 notitle, \ - [xmin:xmax] f21(x) w l ls 9 notitle, \ - [xmin:xmax] f22(x) w l ls 9 notitle, \ - [xmin:xmax] f23(x) w l ls 9 notitle, \ - [xmin:xmax] f24(x) w l ls 9 notitle + [xmin0:xmax0] f0(x) w l ls 9 notitle, \ + [xmin1:xmax1] f1(x) w l ls 9 notitle, \ + [xmin2:xmax2] f2(x) w l ls 9 notitle, \ + [xmin3:xmax3] f3(x) w l ls 9 notitle, \ + [xmin4:xmax4] f4(x) w l ls 9 notitle, \ + [xmin5:xmax5] f5(x) w l ls 9 notitle, \ + [xmin6:xmax6] f6(x) w l ls 9 notitle, \ + [xmin7:xmax7] f7(x) w l ls 9 notitle, \ + [xmin8:xmax8] f8(x) w l ls 9 notitle, \ + [xmin9:xmax9] f9(x) w l ls 9 notitle, \ + [xmin10:xmax10] f10(x) w l ls 9 notitle, \ + [xmin11:xmax11] f11(x) w l ls 9 notitle, \ + [xmin12:xmax12] f12(x) w l ls 9 notitle, \ + [xmin13:xmax13] f13(x) w l ls 9 notitle, \ + [xmin14:xmax14] f14(x) w l ls 9 notitle, \ + [xmin15:xmax15] f15(x) w l ls 9 notitle, \ + [xmin16:xmax16] f16(x) w l ls 9 notitle, \ + [xmin17:xmax17] f17(x) w l ls 9 notitle, \ + [xmin18:xmax18] f18(x) w l ls 9 notitle, \ + [xmin19:xmax19] f19(x) w l ls 9 notitle, \ + [xmin20:xmax20] f20(x) w l ls 9 notitle, \ + [xmin21:xmax21] f21(x) w l ls 9 notitle, \ + [xmin22:xmax22] f22(x) w l ls 9 notitle, \ + [xmin23:xmax23] f23(x) w l ls 9 notitle, \ + [xmin24:xmax24] f24(x) w l ls 9 notitle ################################################################################### ################################################################################### diff --git a/HF_cc-pvdz/fit_eq_1.gnu b/HF_cc-pvdz/fit_eq_1.gnu new file mode 100644 index 0000000..7d7bf51 --- /dev/null +++ b/HF_cc-pvdz/fit_eq_1.gnu @@ -0,0 +1,380 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_pes.png' +#set terminal postscript eps size 5.3,3.0 enhanced color \ + +#set terminal postscript eps size 5.3,5.3 enhanced color \ +# font 'Helvetica,24' linewidth 2 +#set output 'fit_eq.eps' +set encoding iso_8859_1 + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: +xmin=0.80 +xmax=1.10 + +set xrange[0.5:6.0] + +# VIEW 1: +set yrange[-100.25:-99.85] +################################################################################### +################################################################################### + +set format y "%.1f" + +set style line 1 dt 1 lw 3 linecolor rgb "gray60" +set style line 2 dt 1 lw 3 linecolor rgb "black" +set style line 9 dt 1 lw 2 linecolor rgb "violet" +set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2 +set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2 +set style line 5 dt 2 lw 2 linecolor rgb "sea-green" pt 13 ps 2 +set style line 8 dt 1 lw 2 linecolor rgb "medium-blue" pt 13 ps 2 +set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 +set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 15 dt 2 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2 + +set xlabel "Distance ({\305})" +set ylabel 'Energy (Hartree)' + +# check if file exists +file_exists(file) = int(system("[ -f '".file."' ] && echo '1' || echo '0'")) +D0=0.0;a0=1.0;xe0=1.0;C0=0.0 +D1=0.0;a1=1.0;xe1=1.0;C1=0.0 +D2=0.0;a2=1.0;xe2=1.0;C2=0.0 +D3=0.0;a3=1.0;xe3=1.0;C3=0.0 +D4=0.0;a4=1.0;xe4=1.0;C4=0.0 +D5=0.0;a5=1.0;xe5=1.0;C5=0.0 +D6=0.0;a6=1.0;xe6=1.0;C6=0.0 +D7=0.0;a7=1.0;xe7=1.0;C7=0.0 +D8=0.0;a8=1.0;xe8=1.0;C8=0.0 +D9=0.0;a9=1.0;xe9=1.0;C9=0.0 +D10=0.0;a10=1.0;xe10=1.0;C10=0.0 +D11=0.0;a11=1.0;xe11=1.0;C11=0.0 +D12=0.0;a12=1.0;xe12=1.0;C12=0.0 +D13=0.0;a13=1.0;xe13=1.0;C13=0.0 +D14=0.0;a14=1.0;xe14=1.0;C14=0.0 +D15=0.0;a15=1.0;xe15=1.0;C15=0.0 +D16=0.0;a16=1.0;xe16=1.0;C16=0.0 +D17=0.0;a17=1.0;xe17=1.0;C17=0.0 +D18=0.0;a18=1.0;xe18=1.0;C18=0.0 +D19=0.0;a19=1.0;xe19=1.0;C19=0.0 +D20=0.0;a20=1.0;xe20=1.0;C20=0.0 +D21=0.0;a21=1.0;xe21=1.0;C21=0.0 +D22=0.0;a22=1.0;xe22=1.0;C22=0.0 +D23=0.0;a23=1.0;xe23=1.0;C23=0.0 +D24=0.0;a24=1.0;xe24=1.0;C24=0.0 + +# function for fitting + +f0(x) = D0*(1-exp(-a0*(x-xe0)))**2+C0 +filename='pes_fci.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a0=1.0; xe0=STATS_pos_min_y; C0=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D0=last_y-C0 +fit [xmin:xmax] [*:*] f0(x) filename u 1:($2) via D0,a0,xe0,C0 +} + +f1(x) = D1*(1-exp(-a1*(x-xe1)))**2+C1 +filename='pes_rhf.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a1=1.0; xe1=STATS_pos_min_y; C1=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D1=last_y-C1 +fit [xmin:xmax] [*:*] f1(x) filename u 1:($2) via D1,a1,xe1,C1 +} + +f2(x) = D2*(1-exp(-a2*(x-xe2)))**2+C2 +filename='pes_CISD.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a2=1.0; xe2=STATS_pos_min_y; C2=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D2=last_y-C2 +fit [xmin:xmax] [*:*] f2(x) filename u 1:($2) via D2,a2,xe2,C2 +} + +f3(x) = D3*(1-exp(-a3*(x-xe3)))**2+C3 +filename='pes_CISDT.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a3=1.0; xe3=STATS_pos_min_y; C3=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D3=last_y-C3 +fit [xmin:xmax] [*:*] f3(x) filename u 1:($2) via D3,a3,xe3,C3 +} + +f4(x) = D4*(1-exp(-a4*(x-xe4)))**2+C4 +filename='pes_CISDTQ.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a4=1.0; xe4=STATS_pos_min_y; C4=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D4=last_y-C4 +fit [xmin:xmax] [*:*] f4(x) filename u 1:($2) via D4,a4,xe4,C4 +} + +f5(x) = D5*(1-exp(-a5*(x-xe5)))**2+C5 +filename='pes_s0.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a5=1.0; xe5=STATS_pos_min_y; C5=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D5=last_y-C5 +fit [xmin:xmax] [*:*] f5(x) filename u 1:($2) via D5,a5,xe5,C5 +} + +f6(x) = D6*(1-exp(-a6*(x-xe6)))**2+C6 +filename='pes_s2.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a6=1.0; xe6=STATS_pos_min_y; C6=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D6=last_y-C6 +fit [xmin:xmax] [*:*] f6(x) filename u 1:($2) via D6,a6,xe6,C6 +} + +f7(x) = D7*(1-exp(-a7*(x-xe7)))**2+C7 +filename='pes_s4.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a7=1.0; xe7=STATS_pos_min_y; C7=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D7=last_y-C7 +fit [xmin:xmax] [*:*] f7(x) filename u 1:($2) via D7,a7,xe7,C7 +} + +f8(x) = D8*(1-exp(-a8*(x-xe8)))**2+C8 +filename='pes_CIo1.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a8=1.0; xe8=STATS_pos_min_y; C8=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D8=last_y-C8 +fit [xmin:xmax] [*:*] f8(x) filename u 1:($2) via D8,a8,xe8,C8 +} + +f9(x) = D9*(1-exp(-a9*(x-xe9)))**2+C9 +filename='pes_CIo1.5.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a9=1.0; xe9=STATS_pos_min_y; C9=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D9=last_y-C9 +fit [xmin:xmax] [*:*] f9(x) filename u 1:($2) via D9,a9,xe9,C9 +} + +f10(x) = D10*(1-exp(-a10*(x-xe10)))**2+C10 +filename='pes_CIo2.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a10=1.0; xe10=STATS_pos_min_y; C10=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D10=last_y-C10 +fit [xmin:xmax] [*:*] f10(x) filename u 1:($2) via D10,a10,xe10,C10 +} + +f11(x) = D11*(1-exp(-a11*(x-xe11)))**2+C11 +filename='pes_CIo2.5.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a11=1.0; xe11=STATS_pos_min_y; C11=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D11=last_y-C11 +fit [xmin:xmax] [*:*] f11(x) filename u 1:($2) via D11,a11,xe11,C11 +} + +f12(x) = D12*(1-exp(-a12*(x-xe12)))**2+C12 +filename='pes_CIo3.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a12=1.0; xe12=STATS_pos_min_y; C12=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D12=last_y-C12 +fit [xmin:xmax] [*:*] f12(x) filename u 1:($2) via D12,a12,xe12,C12 +} + +f13(x) = D13*(1-exp(-a13*(x-xe13)))**2+C13 +filename='pes_CIo3.5.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a13=1.0; xe13=STATS_pos_min_y; C13=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D13=last_y-C13 +fit [xmin:xmax] [*:*] f13(x) filename u 1:($2) via D13,a13,xe13,C13 +} + +f14(x) = D14*(1-exp(-a14*(x-xe14)))**2+C14 +filename='pes_CIo4.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a14=1.0; xe14=STATS_pos_min_y; C14=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D14=last_y-C14 +fit [xmin:xmax] [*:*] f14(x) filename u 1:($2) via D14,a14,xe14,C14 +} + +f15(x) = D15*(1-exp(-a15*(x-xe15)))**2+C15 +filename='pes_ooCIS.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a15=1.0; xe15=STATS_pos_min_y; C15=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D15=last_y-C15 +fit [xmin:xmax] [*:*] f15(x) filename u 1:($2) via D15,a15,xe15,C15 +} + +f16(x) = D16*(1-exp(-a16*(x-xe16)))**2+C16 +filename='pes_ooCISD.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a16=1.0; xe16=STATS_pos_min_y; C16=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D16=last_y-C16 +fit [xmin:xmax] [*:*] f16(x) filename u 1:($2) via D16,a16,xe16,C16 +} + +f17(x) = D17*(1-exp(-a17*(x-xe17)))**2+C17 +filename='pes_ooCISDT.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a17=1.0; xe17=STATS_pos_min_y; C17=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D17=last_y-C17 +fit [xmin:xmax] [*:*] f17(x) filename u 1:($2) via D17,a17,xe17,C17 +} + +f18(x) = D18*(1-exp(-a18*(x-xe18)))**2+C18 +filename='pes_ooCIs0.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a18=1.0; xe18=STATS_pos_min_y; C18=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D18=last_y-C18 +fit [xmin:xmax] [*:*] f18(x) filename u 1:($2) via D18,a18,xe18,C18 +} + +f19(x) = D19*(1-exp(-a19*(x-xe19)))**2+C19 +filename='pes_ooCIs2.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a19=1.0; xe19=STATS_pos_min_y; C19=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D19=last_y-C19 +fit [xmin:xmax] [*:*] f19(x) filename u 1:($2) via D19,a19,xe19,C19 +} + +f20(x) = D20*(1-exp(-a20*(x-xe20)))**2+C20 +filename='pes_ooCIo1.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a20=1.0; xe20=STATS_pos_min_y; C20=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D20=last_y-C20 +fit [xmin:xmax] [*:*] f20(x) filename u 1:($2) via D20,a20,xe20,C20 +} + +f21(x) = D21*(1-exp(-a21*(x-xe21)))**2+C21 +filename='pes_ooCIo1.5.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a21=1.0; xe21=STATS_pos_min_y; C21=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D21=last_y-C21 +fit [xmin:xmax] [*:*] f21(x) filename u 1:($2) via D21,a21,xe21,C21 +} + +f22(x) = D22*(1-exp(-a22*(x-xe22)))**2+C22 +filename='pes_ooCIo2.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a22=1.0; xe22=STATS_pos_min_y; C22=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D22=last_y-C22 +fit [xmin:xmax] [*:*] f22(x) filename u 1:($2) via D22,a22,xe22,C22 +} + +f23(x) = D23*(1-exp(-a23*(x-xe23)))**2+C23 +filename='pes_ooCIo2.5.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a23=1.0; xe23=STATS_pos_min_y; C23=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D23=last_y-C23 +fit [xmin:xmax] [*:*] f23(x) filename u 1:($2) via D23,a23,xe23,C23 +} + +f24(x) = D24*(1-exp(-a24*(x-xe24)))**2+C24 +filename='pes_ooCIo3.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a24=1.0; xe24=STATS_pos_min_y; C24=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D24=last_y-C24 +fit [xmin:xmax] [*:*] f24(x) filename u 1:($2) via D24,a24,xe24,C24 +} + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: + +plot 'pes_rhf.dat' w lp ls 1 notitle, \ + 'pes_CISD.dat' w lp ls 3 notitle, \ + 'pes_CISDT.dat' w lp ls 3 notitle, \ + 'pes_CISDTQ.dat' w lp ls 3 notitle, \ + 'pes_s0.dat' w lp ls 8 notitle, \ + 'pes_s2.dat' w lp ls 8 notitle, \ + 'pes_s4.dat' w lp ls 8 notitle, \ + 'pes_CIo1.dat' w lp ls 4 notitle, \ + 'pes_CIo1.5.dat' w lp ls 5 notitle, \ + 'pes_CIo2.dat' w lp ls 4 notitle, \ + 'pes_CIo2.5.dat' w lp ls 5 notitle, \ + 'pes_CIo3.dat' w lp ls 4 notitle, \ + 'pes_CIo3.5.dat' w lp ls 5 notitle, \ + 'pes_CIo4.dat' w lp ls 4 notitle, \ + 'pes_ooCIS.dat' w lp ls 13 notitle, \ + 'pes_ooCISD.dat' w lp ls 13 notitle, \ + 'pes_ooCISDT.dat' w lp ls 13 notitle, \ + 'pes_ooCIs0.dat' w lp ls 18 notitle, \ + 'pes_ooCIs2.dat' w lp ls 18 notitle, \ + 'pes_ooCIo1.dat' w lp ls 14 notitle, \ + 'pes_ooCIo1.5.dat' w lp ls 15 notitle, \ + 'pes_ooCIo2.dat' w lp ls 14 notitle, \ + 'pes_ooCIo2.5.dat' w lp ls 15 notitle, \ + 'pes_ooCIo3.dat' w lp ls 14 notitle, \ + 'pes_fci.dat' w lp ls 2 notitle, \ + [xmin:xmax] f0(x) w l ls 9 notitle, \ + [xmin:xmax] f1(x) w l ls 9 notitle, \ + [xmin:xmax] f2(x) w l ls 9 notitle, \ + [xmin:xmax] f3(x) w l ls 9 notitle, \ + [xmin:xmax] f4(x) w l ls 9 notitle, \ + [xmin:xmax] f5(x) w l ls 9 notitle, \ + [xmin:xmax] f6(x) w l ls 9 notitle, \ + [xmin:xmax] f7(x) w l ls 9 notitle, \ + [xmin:xmax] f8(x) w l ls 9 notitle, \ + [xmin:xmax] f9(x) w l ls 9 notitle, \ + [xmin:xmax] f10(x) w l ls 9 notitle, \ + [xmin:xmax] f11(x) w l ls 9 notitle, \ + [xmin:xmax] f12(x) w l ls 9 notitle, \ + [xmin:xmax] f13(x) w l ls 9 notitle, \ + [xmin:xmax] f14(x) w l ls 9 notitle, \ + [xmin:xmax] f15(x) w l ls 9 notitle, \ + [xmin:xmax] f16(x) w l ls 9 notitle, \ + [xmin:xmax] f17(x) w l ls 9 notitle, \ + [xmin:xmax] f18(x) w l ls 9 notitle, \ + [xmin:xmax] f19(x) w l ls 9 notitle, \ + [xmin:xmax] f20(x) w l ls 9 notitle, \ + [xmin:xmax] f21(x) w l ls 9 notitle, \ + [xmin:xmax] f22(x) w l ls 9 notitle, \ + [xmin:xmax] f23(x) w l ls 9 notitle, \ + [xmin:xmax] f24(x) w l ls 9 notitle + +################################################################################### +################################################################################### + +pause -1 diff --git a/HF_cc-pvtz/pes_s4.dat b/HF_cc-pvtz/pes_s4.dat index 74f7f68..04aa1ad 100644 --- a/HF_cc-pvtz/pes_s4.dat +++ b/HF_cc-pvtz/pes_s4.dat @@ -23,4 +23,13 @@ 1.7 -100.17228825 1.8 -100.15767337 1.9 -100.14555518 -2.0 -100.13571101 +2.0 -100.13571100 +2.1 -100.12786297 +2.2 -100.12170629 +2.3 -100.11694611 +2.4 -100.11330878 +2.5 -100.11055738 +2.6 -100.10849486 +2.7 -100.10698502 +2.8 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non-parallelity errors, distance errors, vibrational frequencies, and equilibrium geometries, according to the three classes of CI methods (excitation-based CI, seniority-based CI, and hierarchy-based CI), -computed for \ce{HF}, \ce{F2}, ethylene, \ce{N2}, \ce{H4}, and \ce{H8}. +with Hartree-Fock orbitals and with optimized orbitals, +computed for \ce{HF}, \ce{F2}, ethylene, \ce{N2}, \ce{H4}, and \ce{H8}, with the cc-pVDZ basis set, +and also for \ce{HF}, with cc-pVDZ, cc-pVTZ, cc-pVQZ basis sets. +Equilibrium geometry of ethylene, +and details about the fitting of potential energy curves. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %\section*{Data availability statement} diff --git a/Manuscript/sup.tex b/Manuscript/sup.tex index 5ee5f3d..a9b8f4c 100644 --- a/Manuscript/sup.tex +++ b/Manuscript/sup.tex @@ -1,5 +1,6 @@ \documentclass[aip,jcp,preprint,noshowkeys,superscriptaddress]{revtex4-1} \usepackage{graphicx,dcolumn,bm,xcolor,microtype,multirow,amscd,amsmath,amssymb,amsfonts,physics,wrapfig,txfonts} +\usepackage{siunitx}[=v2] \usepackage[version=4]{mhchem} %\usepackage{natbib} %\bibliographystyle{achemso} @@ -15,7 +16,7 @@ \newcommand{\trashAS}[1]{\textcolor{green}{\sout{#1}}} \newcommand{\AS}[1]{\toto{(\underline{\bf AS}: #1)}} \newcommand{\ant}[1]{\textcolor{orange}{#1}} -\newcommand{\SI}{\textcolor{blue}{Supporting Information}} +\newcommand{\SupInf}{\textcolor{blue}{Supporting Information}} \newcommand{\mc}{\multicolumn} \newcommand{\fnm}{\footnotemark} @@ -43,7 +44,7 @@ \newcommand{\LCPQ}{Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\'e de Toulouse, CNRS, UPS, France} -\title{Hierarchy Configuration Interaction: Combining Seniority Number and Excitation Degree} +\title{Supporting Information of ``Hierarchy Configuration Interaction: Combining Seniority Number and Excitation Degree''} \author{F\'abris Kossoski} \email{fkossoski@irsamc.ups-tlse.fr} @@ -72,11 +73,14 @@ %\label{sec:comp_details} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -%\vspace{20cm} -%x -%\newpage -%x -%\newpage +Vibrational frequencies and equilibrium geometries were obtained by fitting the computed potential energy curves limited to the Franck-Condon region with a Morse potential. +The following intervals have been considered for the fitting: +\SI{0.8}{\angstrom} to \SI{1.3}{\angstrom} (\ce{HF}), +\SI{1.25}{\angstrom} to \SI{1.65}{\angstrom} (\ce{F2}), +\SI{2.2}{\bohr} to \SI{2.9}{\bohr} (ethylene), +\SI{0.95}{\angstrom} to \SI{1.3}{\angstrom} (\ce{N2}), +\SI{1.45}{\bohr} to \SI{1.95}{\bohr} (\ce{H4}), +\SI{1.6}{\bohr} to \SI{2.05}{\bohr} (\ce{H8}). %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %\section{Equilibrium geometry of ethylene} diff --git a/Manuscript/xe.pdf b/Manuscript/xe.pdf index 9cf0919d33567d2b088762bc88674fd32a4caea9..26a836856f058aa4559237104afb686aeab92b0b 100644 GIT binary patch delta 5278 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a/ethylene_cc-pvdz/fit_eq.gnu b/ethylene_cc-pvdz/fit_eq.gnu index 3e416a9..230dacd 100644 --- a/ethylene_cc-pvdz/fit_eq.gnu +++ b/ethylene_cc-pvdz/fit_eq.gnu @@ -35,7 +35,7 @@ set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 set style line 15 dt 2 lw 2 linecolor rgb "sea-green" pt 7 ps 2 set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2 -set xlabel "Distance ({\305})" +set xlabel "Distance (a_{0})" set ylabel 'Energy (Hartree)' # check if file exists diff --git a/ethylene_cc-pvdz/fit_eq_1.gnu b/ethylene_cc-pvdz/fit_eq_1.gnu index dfc7935..4ae1537 100644 --- a/ethylene_cc-pvdz/fit_eq_1.gnu +++ b/ethylene_cc-pvdz/fit_eq_1.gnu @@ -34,7 +34,7 @@ set style line 6 dt 1 lw 3 linecolor rgb "orange" set style line 7 dt 2 lw 3 linecolor rgb "orange" set style line 9 dt 1 lw 1 linecolor rgb "purple" -set xlabel "Distance ({\305})" +set xlabel "Distance (a_{0})" set ylabel 'Energy (Hartree)' # function for fitting diff --git a/ethylene_cc-pvdz/freq.gnu b/ethylene_cc-pvdz/freq.gnu index 4e17775..2b8a42d 100644 --- a/ethylene_cc-pvdz/freq.gnu +++ b/ethylene_cc-pvdz/freq.gnu @@ -15,8 +15,8 @@ set encoding iso_8859_1 #set xrange[-0.1:4.1] #set xtics 1 # VIEW 1: -set yrange[780:900] -set ytics 20 +set yrange[1500:1700] +set ytics 50 mass1=14.0156500642 mass2=14.0156500642 #set format y "%.2f" @@ -65,7 +65,8 @@ mole = 6.02214076e23 mu=mass1*mass2/(mass1+mass2)*amu #fac = sqrt( (hartree/(bohr*bohr) ) / mu)/(2.0*pi*c) * 0.01 -fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10 +fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 / bohr +#fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10 ################################################################################### ################################################################################### diff --git a/ethylene_cc-pvdz/plot_error.gnu b/ethylene_cc-pvdz/plot_error.gnu index 38fb262..a44dff5 100644 --- a/ethylene_cc-pvdz/plot_error.gnu +++ b/ethylene_cc-pvdz/plot_error.gnu @@ -46,7 +46,7 @@ set style line 6 dt 1 lw 3 linecolor rgb "orange" set style line 7 dt 2 lw 3 linecolor rgb "orange" set style line 8 dt 1 lw 3 linecolor rgb "medium-blue" -set xlabel "Distance ({\305})" +set xlabel "Distance (a_{0})" set ylabel 'Energy error (Hartree)' ################################################################################### diff --git a/ethylene_cc-pvdz/plot_error_1.gnu b/ethylene_cc-pvdz/plot_error_1.gnu index 7036a18..0da78b3 100644 --- a/ethylene_cc-pvdz/plot_error_1.gnu +++ b/ethylene_cc-pvdz/plot_error_1.gnu @@ -37,7 +37,7 @@ set style line 14 dt 1 lw 2 linecolor rgb "forest-green" set style line 15 dt 2 lw 2 linecolor rgb "forest-green" -set xlabel 'Distance (angstrom)' +set xlabel "Distance (a_{0})" set ylabel 'Energy error (Hartree)' plot '< paste pes_fci.dat pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \ diff --git a/ethylene_cc-pvdz/plot_pes.gnu b/ethylene_cc-pvdz/plot_pes.gnu index 87dc02d..b5e11fe 100644 --- a/ethylene_cc-pvdz/plot_pes.gnu +++ b/ethylene_cc-pvdz/plot_pes.gnu @@ -45,7 +45,7 @@ set style line 6 dt 1 lw 3 linecolor rgb "orange" set style line 7 dt 2 lw 3 linecolor rgb "orange" set style line 8 dt 1 lw 3 linecolor rgb "medium-blue" -set xlabel "Distance ({\305})" +set xlabel "Distance (a_{0})" set ylabel 'Energy (Hartree)' # get the relation of x- and y-range diff --git a/ethylene_cc-pvdz/plot_pes_1.gnu b/ethylene_cc-pvdz/plot_pes_1.gnu index 70711fd..46923e0 100644 --- a/ethylene_cc-pvdz/plot_pes_1.gnu +++ b/ethylene_cc-pvdz/plot_pes_1.gnu @@ -31,7 +31,7 @@ set style line 13 dt 1 lw 2 linecolor rgb "red" set style line 14 dt 1 lw 2 linecolor rgb "forest-green" set style line 15 dt 2 lw 2 linecolor rgb "forest-green" -set xlabel 'Distance (angstrom)' +set xlabel "Distance (a_{0})" set ylabel 'Energy (Hartree)' # get the relation of x- and y-range diff --git a/ethylene_cc-pvdz/xe.gnu b/ethylene_cc-pvdz/xe.gnu index 3f99cdc..151020f 100644 --- a/ethylene_cc-pvdz/xe.gnu +++ b/ethylene_cc-pvdz/xe.gnu @@ -19,9 +19,9 @@ set xtics 10**3 set mxtics 1 # VIEW 1: -set yrange[2.49:2.57] -set format y "%.2f" +set yrange[1.32:1.36] set ytics 0.01 +set format y "%.2f" ################################################################################### ################################################################################### @@ -50,14 +50,16 @@ set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2 set xlabel 'Number of determinants' set ylabel "Equilibrium distance ({\305})" +bohr = 1./1.8897161646321 + ################################################################################### ################################################################################### # SYSTEM DEPENDENT PART: -plot 'det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \ - 'det_xe_CI.dat' u 1:3 w lp ls 3 notitle, \ - 'det_xe_CIs.dat' u 1:3 w lp ls 8 notitle, \ - 'det_xe_CIo.dat' u 1:3 w lp ls 4 notitle#, \ +plot 'det_xe_FCI.dat' u 2:($3*bohr) w l ls 2 notitle, \ + 'det_xe_CI.dat' u 1:($3*bohr) w lp ls 3 notitle, \ + 'det_xe_CIs.dat' u 1:($3*bohr) w lp ls 8 notitle, \ + 'det_xe_CIo.dat' u 1:($3*bohr) w lp ls 4 notitle#, \ # 'xe_ooCI.dat' w lp ls 13 notitle, \ # 'xe_ooCIo.dat' w lp ls 14 notitle @@ -65,10 +67,10 @@ unset ylabel unset label set format y "" -plot 'det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \ - 'det_xe_ooCI.dat' u 1:3 w lp ls 13 notitle, \ - 'det_xe_ooCIs.dat' u 1:3 w lp ls 18 notitle, \ - 'det_xe_ooCIo.dat' u 1:3 w lp ls 14 notitle +plot 'det_xe_FCI.dat' u 2:($3*bohr) w l ls 2 notitle, \ + 'det_xe_ooCI.dat' u 1:($3*bohr) w lp ls 13 notitle, \ + 'det_xe_ooCIs.dat' u 1:($3*bohr) w lp ls 18 notitle, \ + 'det_xe_ooCIo.dat' u 1:($3*bohr) w lp ls 14 notitle ################################################################################### ################################################################################### diff --git a/plot_all/freq.gnu b/plot_all/freq.gnu index 9c08c3c..2bd7cc8 100644 --- a/plot_all/freq.gnu +++ b/plot_all/freq.gnu @@ -98,14 +98,14 @@ plot '../F2_cc-pvdz/det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notit set xrange[1:1e11] #set xtics 10**3 -set yrange[780:900] -set ytics 20 +set yrange[1500:1700] +set ytics 50 nel=12 nel=1 mass1=14.0156500642 mass2=14.0156500642 mu=mass1*mass2/(mass1+mass2)*amu -fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10 +fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 / bohr plot '../ethylene_cc-pvdz/det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notitle, \ '../ethylene_cc-pvdz/det_aD_CI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 3 notitle, \ '../ethylene_cc-pvdz/det_aD_CIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 8 notitle, \ diff --git a/plot_all/freq_opt.gnu b/plot_all/freq_opt.gnu index 88de1e7..0049b7e 100644 --- a/plot_all/freq_opt.gnu +++ b/plot_all/freq_opt.gnu @@ -98,14 +98,14 @@ plot '../F2_cc-pvdz/det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notit set xrange[1:1e11] #set xtics 10**3 -set yrange[780:900] -set ytics 20 +set yrange[1500:1700] +set ytics 50 nel=12 nel=1 mass1=14.0156500642 mass2=14.0156500642 mu=mass1*mass2/(mass1+mass2)*amu -fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10 +fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 / bohr plot '../ethylene_cc-pvdz/det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notitle, \ '../ethylene_cc-pvdz/det_aD_ooCI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 3 notitle, \ '../ethylene_cc-pvdz/det_aD_ooCIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 8 notitle, \ diff --git a/plot_all/xe.gnu b/plot_all/xe.gnu index 269d820..66d0087 100644 --- a/plot_all/xe.gnu +++ b/plot_all/xe.gnu @@ -61,6 +61,7 @@ set xtics 10**2 set yrange[0.89:0.93] set format y "%.2f" set ytics 0.01 +set ylabel 'Equilibrium geometry ({\305})' nel=8 nel=1 plot '../HF_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \ @@ -81,20 +82,22 @@ plot '../F2_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \ '../F2_cc-pvdz/det_xe_CIs.dat' u 1:3 w lp ls 8 notitle, \ '../F2_cc-pvdz/det_xe_CIo.dat' u 1:3 w lp ls 4 notitle +bohr = 1./1.8897161646321 + set xrange[1:1e11] #set xtics 10**3 -set yrange[2.49:2.57] +set yrange[1.32:1.36] +set ytics 0.01 set format y "%.2f" -set ytics 0.02 set ylabel 'Equilibrium geometry ({\305})' nel=12 nel=1 -plot '../ethylene_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \ - '../ethylene_cc-pvdz/det_xe_CI.dat' u 1:3 w lp ls 3 notitle, \ - '../ethylene_cc-pvdz/det_xe_CIs.dat' u 1:3 w lp ls 8 notitle, \ - '../ethylene_cc-pvdz/det_xe_CIo.dat' u 1:3 w lp ls 4 notitle - +plot '../ethylene_cc-pvdz/det_xe_FCI.dat' u 2:($3*bohr) w l ls 2 notitle, \ + '../ethylene_cc-pvdz/det_xe_CI.dat' u 1:($3*bohr) w lp ls 3 notitle, \ + '../ethylene_cc-pvdz/det_xe_CIs.dat' u 1:($3*bohr) w lp ls 8 notitle, \ + '../ethylene_cc-pvdz/det_xe_CIo.dat' u 1:($3*bohr) w lp ls 4 notitle unset ylabel + set xrange[1:1e9] set yrange[1.07:1.13] set format y "%.2f" @@ -111,12 +114,14 @@ set xrange[1:1e5] set yrange[1.67:1.71] set format y "%.2f" set ytics 0.01 +set ylabel 'Equilibrium geometry (a_{0})' nel=4 nel=1 plot '../H4_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \ '../H4_cc-pvdz/det_xe_CI.dat' u 1:3 w lp ls 3 notitle, \ '../H4_cc-pvdz/det_xe_CIs.dat' u 1:3 w lp ls 8 notitle, \ '../H4_cc-pvdz/det_xe_CIo.dat' u 1:3 w lp ls 4 notitle +unset ylabel set xrange[1:1e9] #set xtics 10**3 diff --git a/plot_all/xe_opt.gnu b/plot_all/xe_opt.gnu index e07cf53..1d0b261 100644 --- a/plot_all/xe_opt.gnu +++ b/plot_all/xe_opt.gnu @@ -61,6 +61,7 @@ set xtics 10**2 set yrange[0.89:0.93] set format y "%.2f" set ytics 0.01 +set ylabel 'Equilibrium geometry ({\305})' nel=8 nel=1 plot '../HF_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \ @@ -81,20 +82,22 @@ plot '../F2_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \ '../F2_cc-pvdz/det_xe_ooCIs.dat' u 1:3 w lp ls 8 notitle, \ '../F2_cc-pvdz/det_xe_ooCIo.dat' u 1:3 w lp ls 4 notitle +bohr = 1./1.8897161646321 + set xrange[1:1e11] #set xtics 10**3 -set yrange[2.49:2.57] +set yrange[1.32:1.36] +set ytics 0.01 set format y "%.2f" -set ytics 0.02 set ylabel 'Equilibrium geometry ({\305})' nel=12 nel=1 -plot '../ethylene_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \ - '../ethylene_cc-pvdz/det_xe_ooCI.dat' u 1:3 w lp ls 3 notitle, \ - '../ethylene_cc-pvdz/det_xe_ooCIs.dat' u 1:3 w lp ls 8 notitle, \ - '../ethylene_cc-pvdz/det_xe_ooCIo.dat' u 1:3 w lp ls 4 notitle - +plot '../ethylene_cc-pvdz/det_xe_FCI.dat' u 2:($3*bohr) w l ls 2 notitle, \ + '../ethylene_cc-pvdz/det_xe_ooCI.dat' u 1:($3*bohr) w lp ls 3 notitle, \ + '../ethylene_cc-pvdz/det_xe_ooCIs.dat' u 1:($3*bohr) w lp ls 8 notitle, \ + '../ethylene_cc-pvdz/det_xe_ooCIo.dat' u 1:($3*bohr) w lp ls 4 notitle unset ylabel + set xrange[1:1e9] set yrange[1.07:1.13] set format y "%.2f" @@ -111,12 +114,14 @@ set xrange[1:1e5] set yrange[1.67:1.71] set format y "%.2f" set ytics 0.01 +set ylabel 'Equilibrium geometry (a_{0})' nel=4 nel=1 plot '../H4_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \ '../H4_cc-pvdz/det_xe_ooCI.dat' u 1:3 w lp ls 3 notitle, \ '../H4_cc-pvdz/det_xe_ooCIs.dat' u 1:3 w lp ls 8 notitle, \ '../H4_cc-pvdz/det_xe_ooCIo.dat' u 1:3 w lp ls 4 notitle +unset ylabel set xrange[1:1e9] #set xtics 10**3