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This commit is contained in:
kossoski 2022-02-07 22:06:27 +01:00
parent a0a98358a4
commit b221746986
7 changed files with 62 additions and 60 deletions
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1
Be2_cc-pvtz/plot_closeness.gnu
View File

@ -14,6 +14,7 @@ set output 'plot_closeness.eps'
#set format y "10^{%T}" #set format y "10^{%T}"
set yrange[0:0.25] set yrange[0:0.25]
set ytics 0.05 set ytics 0.05
set format y "%.2f"
set xrange[1:1e7] set xrange[1:1e7]
set logscale x set logscale x

96
F2_cc-pvdz/fit_eq.gnu
View File

@ -39,30 +39,30 @@ set ylabel 'Energy (Hartree)'
# check if file exists # check if file exists
file_exists(file) = int(system("[ -f '".file."' ] && echo '1' || echo '0'")) file_exists(file) = int(system("[ -f '".file."' ] && echo '1' || echo '0'"))
D0=0.0;a0=1.0;xe0=1.0;C0=0.0 D0=0.0;a0=2.0;xe0=1.0;C0=0.0
D1=0.0;a1=1.0;xe1=1.0;C1=0.0 D1=0.0;a1=2.0;xe1=1.0;C1=0.0
D2=0.0;a2=1.0;xe2=1.0;C2=0.0 D2=0.0;a2=2.0;xe2=1.0;C2=0.0
D3=0.0;a3=1.0;xe3=1.0;C3=0.0 D3=0.0;a3=2.0;xe3=1.0;C3=0.0
D4=0.0;a4=1.0;xe4=1.0;C4=0.0 D4=0.0;a4=2.0;xe4=1.0;C4=0.0
D5=0.0;a5=1.0;xe5=1.0;C5=0.0 D5=0.0;a5=2.0;xe5=1.0;C5=0.0
D6=0.0;a6=1.0;xe6=1.0;C6=0.0 D6=0.0;a6=2.0;xe6=1.0;C6=0.0
D7=0.0;a7=1.0;xe7=1.0;C7=0.0 D7=0.0;a7=2.0;xe7=1.0;C7=0.0
D8=0.0;a8=1.0;xe8=1.0;C8=0.0 D8=0.0;a8=2.0;xe8=1.0;C8=0.0
D9=0.0;a9=1.0;xe9=1.0;C9=0.0 D9=0.0;a9=2.0;xe9=1.0;C9=0.0
D10=0.0;a10=1.0;xe10=1.0;C10=0.0 D10=0.0;a10=2.0;xe10=1.0;C10=0.0
D11=0.0;a11=1.0;xe11=1.0;C11=0.0 D11=0.0;a11=2.0;xe11=1.0;C11=0.0
D12=0.0;a12=1.0;xe12=1.0;C12=0.0 D12=0.0;a12=2.0;xe12=1.0;C12=0.0
D13=0.0;a13=1.0;xe13=1.0;C13=0.0 D13=0.0;a13=2.0;xe13=1.0;C13=0.0
D14=0.0;a14=1.0;xe14=1.0;C14=0.0 D14=0.0;a14=2.0;xe14=1.0;C14=0.0
D15=0.0;a15=1.0;xe15=1.0;C15=0.0 D15=0.0;a15=2.0;xe15=1.0;C15=0.0
D16=0.0;a16=1.0;xe16=1.0;C16=0.0 D16=0.0;a16=2.0;xe16=1.0;C16=0.0
D17=0.0;a17=1.0;xe17=1.0;C17=0.0 D17=0.0;a17=2.0;xe17=1.0;C17=0.0
D18=0.0;a18=1.0;xe18=1.0;C18=0.0 D18=0.0;a18=2.0;xe18=1.0;C18=0.0
D19=0.0;a19=1.0;xe19=1.0;C19=0.0 D19=0.0;a19=2.0;xe19=1.0;C19=0.0
D20=0.0;a20=1.0;xe20=1.0;C20=0.0 D20=0.0;a20=2.0;xe20=1.0;C20=0.0
D21=0.0;a21=1.0;xe21=1.0;C21=0.0 D21=0.0;a21=2.0;xe21=1.0;C21=0.0
D22=0.0;a22=1.0;xe22=1.0;C22=0.0 D22=0.0;a22=2.0;xe22=1.0;C22=0.0
D23=0.0;a23=1.0;xe23=1.0;C23=0.0 D23=0.0;a23=2.0;xe23=1.0;C23=0.0
# function for fitting # function for fitting
@ -70,7 +70,7 @@ f0(x) = D0*(1-exp(-a0*(x-xe0)))**2+C0
filename='pes_fci.dat' filename='pes_fci.dat'
if ( file_exists(filename) ){ if ( file_exists(filename) ){
stats filename using 1:2 nooutput stats filename using 1:2 nooutput
a0=1.0; xe0=STATS_pos_min_y; C0=STATS_min_y a0=2.0; xe0=STATS_pos_min_y; C0=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D0=last_y-C0 D0=last_y-C0
fit [xmin:xmax] [*:*] f0(x) filename u 1:($2) via D0,a0,xe0,C0 fit [xmin:xmax] [*:*] f0(x) filename u 1:($2) via D0,a0,xe0,C0
@ -80,7 +80,7 @@ f1(x) = D1*(1-exp(-a1*(x-xe1)))**2+C1
filename='pes_rhf.dat' filename='pes_rhf.dat'
if ( file_exists(filename) ){ if ( file_exists(filename) ){
stats filename using 1:2 nooutput stats filename using 1:2 nooutput
a1=1.0; xe1=STATS_pos_min_y; C1=STATS_min_y a1=2.0; xe1=STATS_pos_min_y; C1=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D1=last_y-C1 D1=last_y-C1
fit [xmin:xmax] [*:*] f1(x) filename u 1:($2) via D1,a1,xe1,C1 fit [xmin:xmax] [*:*] f1(x) filename u 1:($2) via D1,a1,xe1,C1
@ -90,7 +90,7 @@ f2(x) = D2*(1-exp(-a2*(x-xe2)))**2+C2
filename='pes_CISD.dat' filename='pes_CISD.dat'
if ( file_exists(filename) ){ if ( file_exists(filename) ){
stats filename using 1:2 nooutput stats filename using 1:2 nooutput
a2=1.0; xe2=STATS_pos_min_y; C2=STATS_min_y a2=2.0; xe2=STATS_pos_min_y; C2=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D2=last_y-C2 D2=last_y-C2
fit [xmin:xmax] [*:*] f2(x) filename u 1:($2) via D2,a2,xe2,C2 fit [xmin:xmax] [*:*] f2(x) filename u 1:($2) via D2,a2,xe2,C2
@ -100,7 +100,7 @@ f3(x) = D3*(1-exp(-a3*(x-xe3)))**2+C3
filename='pes_CISDT.dat' filename='pes_CISDT.dat'
if ( file_exists(filename) ){ if ( file_exists(filename) ){
stats filename using 1:2 nooutput stats filename using 1:2 nooutput
a3=1.0; xe3=STATS_pos_min_y; C3=STATS_min_y a3=2.0; xe3=STATS_pos_min_y; C3=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D3=last_y-C3 D3=last_y-C3
fit [xmin:xmax] [*:*] f3(x) filename u 1:($2) via D3,a3,xe3,C3 fit [xmin:xmax] [*:*] f3(x) filename u 1:($2) via D3,a3,xe3,C3
@ -110,7 +110,7 @@ f4(x) = D4*(1-exp(-a4*(x-xe4)))**2+C4
filename='pes_CISDTQ.dat' filename='pes_CISDTQ.dat'
if ( file_exists(filename) ){ if ( file_exists(filename) ){
stats filename using 1:2 nooutput stats filename using 1:2 nooutput
a4=1.0; xe4=STATS_pos_min_y; C4=STATS_min_y a4=2.0; xe4=STATS_pos_min_y; C4=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D4=last_y-C4 D4=last_y-C4
fit [xmin:xmax] [*:*] f4(x) filename u 1:($2) via D4,a4,xe4,C4 fit [xmin:xmax] [*:*] f4(x) filename u 1:($2) via D4,a4,xe4,C4
@ -120,7 +120,7 @@ f5(x) = D5*(1-exp(-a5*(x-xe5)))**2+C5
filename='pes_s0.dat' filename='pes_s0.dat'
if ( file_exists(filename) ){ if ( file_exists(filename) ){
stats filename using 1:2 nooutput stats filename using 1:2 nooutput
a5=1.0; xe5=STATS_pos_min_y; C5=STATS_min_y a5=2.0; xe5=STATS_pos_min_y; C5=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D5=last_y-C5 D5=last_y-C5
fit [xmin:xmax] [*:*] f5(x) filename u 1:($2) via D5,a5,xe5,C5 fit [xmin:xmax] [*:*] f5(x) filename u 1:($2) via D5,a5,xe5,C5
@ -130,7 +130,7 @@ f6(x) = D6*(1-exp(-a6*(x-xe6)))**2+C6
filename='pes_s2.dat' filename='pes_s2.dat'
if ( file_exists(filename) ){ if ( file_exists(filename) ){
stats filename using 1:2 nooutput stats filename using 1:2 nooutput
a6=1.0; xe6=STATS_pos_min_y; C6=STATS_min_y a6=2.0; xe6=STATS_pos_min_y; C6=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D6=last_y-C6 D6=last_y-C6
fit [xmin:xmax] [*:*] f6(x) filename u 1:($2) via D6,a6,xe6,C6 fit [xmin:xmax] [*:*] f6(x) filename u 1:($2) via D6,a6,xe6,C6
@ -140,7 +140,7 @@ f7(x) = D7*(1-exp(-a7*(x-xe7)))**2+C7
filename='pes_s4.dat' filename='pes_s4.dat'
if ( file_exists(filename) ){ if ( file_exists(filename) ){
stats filename using 1:2 nooutput stats filename using 1:2 nooutput
a7=1.0; xe7=STATS_pos_min_y; C7=STATS_min_y a7=2.0; xe7=STATS_pos_min_y; C7=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D7=last_y-C7 D7=last_y-C7
fit [xmin:xmax] [*:*] f7(x) filename u 1:($2) via D7,a7,xe7,C7 fit [xmin:xmax] [*:*] f7(x) filename u 1:($2) via D7,a7,xe7,C7
@ -150,7 +150,7 @@ f8(x) = D8*(1-exp(-a8*(x-xe8)))**2+C8
filename='pes_CIo1.dat' filename='pes_CIo1.dat'
if ( file_exists(filename) ){ if ( file_exists(filename) ){
stats filename using 1:2 nooutput stats filename using 1:2 nooutput
a8=1.0; xe8=STATS_pos_min_y; C8=STATS_min_y a8=2.0; xe8=STATS_pos_min_y; C8=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D8=last_y-C8 D8=last_y-C8
fit [xmin:xmax] [*:*] f8(x) filename u 1:($2) via D8,a8,xe8,C8 fit [xmin:xmax] [*:*] f8(x) filename u 1:($2) via D8,a8,xe8,C8
@ -160,7 +160,7 @@ f9(x) = D9*(1-exp(-a9*(x-xe9)))**2+C9
filename='pes_CIo1.5.dat' filename='pes_CIo1.5.dat'
if ( file_exists(filename) ){ if ( file_exists(filename) ){
stats filename using 1:2 nooutput stats filename using 1:2 nooutput
a9=1.0; xe9=STATS_pos_min_y; C9=STATS_min_y a9=2.0; xe9=STATS_pos_min_y; C9=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D9=last_y-C9 D9=last_y-C9
fit [xmin:xmax] [*:*] f9(x) filename u 1:($2) via D9,a9,xe9,C9 fit [xmin:xmax] [*:*] f9(x) filename u 1:($2) via D9,a9,xe9,C9
@ -170,7 +170,7 @@ f10(x) = D10*(1-exp(-a10*(x-xe10)))**2+C10
filename='pes_CIo2.dat' filename='pes_CIo2.dat'
if ( file_exists(filename) ){ if ( file_exists(filename) ){
stats filename using 1:2 nooutput stats filename using 1:2 nooutput
a10=1.0; xe10=STATS_pos_min_y; C10=STATS_min_y a10=2.0; xe10=STATS_pos_min_y; C10=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D10=last_y-C10 D10=last_y-C10
fit [xmin:xmax] [*:*] f10(x) filename u 1:($2) via D10,a10,xe10,C10 fit [xmin:xmax] [*:*] f10(x) filename u 1:($2) via D10,a10,xe10,C10
@ -180,7 +180,7 @@ f11(x) = D11*(1-exp(-a11*(x-xe11)))**2+C11
filename='pes_CIo2.5.dat' filename='pes_CIo2.5.dat'
if ( file_exists(filename) ){ if ( file_exists(filename) ){
stats filename using 1:2 nooutput stats filename using 1:2 nooutput
a11=1.0; xe11=STATS_pos_min_y; C11=STATS_min_y a11=2.0; xe11=STATS_pos_min_y; C11=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D11=last_y-C11 D11=last_y-C11
fit [xmin:xmax] [*:*] f11(x) filename u 1:($2) via D11,a11,xe11,C11 fit [xmin:xmax] [*:*] f11(x) filename u 1:($2) via D11,a11,xe11,C11
@ -190,7 +190,7 @@ f12(x) = D12*(1-exp(-a12*(x-xe12)))**2+C12
filename='pes_CIo3.dat' filename='pes_CIo3.dat'
if ( file_exists(filename) ){ if ( file_exists(filename) ){
stats filename using 1:2 nooutput stats filename using 1:2 nooutput
a12=1.0; xe12=STATS_pos_min_y; C12=STATS_min_y a12=2.0; xe12=STATS_pos_min_y; C12=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D12=last_y-C12 D12=last_y-C12
fit [xmin:xmax] [*:*] f12(x) filename u 1:($2) via D12,a12,xe12,C12 fit [xmin:xmax] [*:*] f12(x) filename u 1:($2) via D12,a12,xe12,C12
@ -200,7 +200,7 @@ f13(x) = D13*(1-exp(-a13*(x-xe13)))**2+C13
filename='pes_CIo3.5.dat' filename='pes_CIo3.5.dat'
if ( file_exists(filename) ){ if ( file_exists(filename) ){
stats filename using 1:2 nooutput stats filename using 1:2 nooutput
a13=1.0; xe13=STATS_pos_min_y; C13=STATS_min_y a13=2.0; xe13=STATS_pos_min_y; C13=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D13=last_y-C13 D13=last_y-C13
fit [xmin:xmax] [*:*] f13(x) filename u 1:($2) via D13,a13,xe13,C13 fit [xmin:xmax] [*:*] f13(x) filename u 1:($2) via D13,a13,xe13,C13
@ -210,7 +210,7 @@ f14(x) = D14*(1-exp(-a14*(x-xe14)))**2+C14
filename='pes_CIo4.dat' filename='pes_CIo4.dat'
if ( file_exists(filename) ){ if ( file_exists(filename) ){
stats filename using 1:2 nooutput stats filename using 1:2 nooutput
a14=1.0; xe14=STATS_pos_min_y; C14=STATS_min_y a14=2.0; xe14=STATS_pos_min_y; C14=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D14=last_y-C14 D14=last_y-C14
fit [xmin:xmax] [*:*] f14(x) filename u 1:($2) via D14,a14,xe14,C14 fit [xmin:xmax] [*:*] f14(x) filename u 1:($2) via D14,a14,xe14,C14
@ -220,7 +220,7 @@ f15(x) = D15*(1-exp(-a15*(x-xe15)))**2+C15
filename='pes_ooCISD.dat' filename='pes_ooCISD.dat'
if ( file_exists(filename) ){ if ( file_exists(filename) ){
stats filename using 1:2 nooutput stats filename using 1:2 nooutput
a15=1.0; xe15=STATS_pos_min_y; C15=STATS_min_y a15=2.0; xe15=STATS_pos_min_y; C15=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D15=last_y-C15 D15=last_y-C15
fit [xmin:xmax] [*:*] f15(x) filename u 1:($2) via D15,a15,xe15,C15 fit [xmin:xmax] [*:*] f15(x) filename u 1:($2) via D15,a15,xe15,C15
@ -230,7 +230,7 @@ f16(x) = D16*(1-exp(-a16*(x-xe16)))**2+C16
filename='pes_ooCISDT.dat' filename='pes_ooCISDT.dat'
if ( file_exists(filename) ){ if ( file_exists(filename) ){
stats filename using 1:2 nooutput stats filename using 1:2 nooutput
a16=1.0; xe16=STATS_pos_min_y; C16=STATS_min_y a16=2.0; xe16=STATS_pos_min_y; C16=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D16=last_y-C16 D16=last_y-C16
fit [xmin:xmax] [*:*] f16(x) filename u 1:($2) via D16,a16,xe16,C16 fit [xmin:xmax] [*:*] f16(x) filename u 1:($2) via D16,a16,xe16,C16
@ -240,7 +240,7 @@ f17(x) = D17*(1-exp(-a17*(x-xe17)))**2+C17
filename='pes_ooCIs0.dat' filename='pes_ooCIs0.dat'
if ( file_exists(filename) ){ if ( file_exists(filename) ){
stats filename using 1:2 nooutput stats filename using 1:2 nooutput
a17=1.0; xe17=STATS_pos_min_y; C17=STATS_min_y a17=2.0; xe17=STATS_pos_min_y; C17=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D17=last_y-C17 D17=last_y-C17
fit [xmin:xmax] [*:*] f17(x) filename u 1:($2) via D17,a17,xe17,C17 fit [xmin:xmax] [*:*] f17(x) filename u 1:($2) via D17,a17,xe17,C17
@ -250,7 +250,7 @@ f18(x) = D18*(1-exp(-a18*(x-xe18)))**2+C18
filename='pes_ooCIs2.dat' filename='pes_ooCIs2.dat'
if ( file_exists(filename) ){ if ( file_exists(filename) ){
stats filename using 1:2 nooutput stats filename using 1:2 nooutput
a18=1.0; xe18=STATS_pos_min_y; C18=STATS_min_y a18=2.0; xe18=STATS_pos_min_y; C18=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D18=last_y-C18 D18=last_y-C18
fit [xmin:xmax] [*:*] f18(x) filename u 1:($2) via D18,a18,xe18,C18 fit [xmin:xmax] [*:*] f18(x) filename u 1:($2) via D18,a18,xe18,C18
@ -260,7 +260,7 @@ f19(x) = D19*(1-exp(-a19*(x-xe19)))**2+C19
filename='pes_ooCIo1.dat' filename='pes_ooCIo1.dat'
if ( file_exists(filename) ){ if ( file_exists(filename) ){
stats filename using 1:2 nooutput stats filename using 1:2 nooutput
a19=1.0; xe19=STATS_pos_min_y; C19=STATS_min_y a19=2.0; xe19=STATS_pos_min_y; C19=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D19=last_y-C19 D19=last_y-C19
fit [xmin:xmax] [*:*] f19(x) filename u 1:($2) via D19,a19,xe19,C19 fit [xmin:xmax] [*:*] f19(x) filename u 1:($2) via D19,a19,xe19,C19
@ -270,7 +270,7 @@ f20(x) = D20*(1-exp(-a20*(x-xe20)))**2+C20
filename='pes_ooCIo1.5.dat' filename='pes_ooCIo1.5.dat'
if ( file_exists(filename) ){ if ( file_exists(filename) ){
stats filename using 1:2 nooutput stats filename using 1:2 nooutput
a20=1.0; xe20=STATS_pos_min_y; C20=STATS_min_y a20=2.0; xe20=STATS_pos_min_y; C20=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D20=last_y-C20 D20=last_y-C20
fit [xmin:xmax] [*:*] f20(x) filename u 1:($2) via D20,a20,xe20,C20 fit [xmin:xmax] [*:*] f20(x) filename u 1:($2) via D20,a20,xe20,C20
@ -280,7 +280,7 @@ f21(x) = D21*(1-exp(-a21*(x-xe21)))**2+C21
filename='pes_ooCIo2.dat' filename='pes_ooCIo2.dat'
if ( file_exists(filename) ){ if ( file_exists(filename) ){
stats filename using 1:2 nooutput stats filename using 1:2 nooutput
a21=1.0; xe21=STATS_pos_min_y; C21=STATS_min_y a21=2.0; xe21=STATS_pos_min_y; C21=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D21=last_y-C21 D21=last_y-C21
fit [xmin:xmax] [*:*] f21(x) filename u 1:($2) via D21,a21,xe21,C21 fit [xmin:xmax] [*:*] f21(x) filename u 1:($2) via D21,a21,xe21,C21
@ -290,7 +290,7 @@ f22(x) = D22*(1-exp(-a22*(x-xe22)))**2+C22
filename='pes_ooCIo2.5.dat' filename='pes_ooCIo2.5.dat'
if ( file_exists(filename) ){ if ( file_exists(filename) ){
stats filename using 1:2 nooutput stats filename using 1:2 nooutput
a22=1.0; xe22=STATS_pos_min_y; C22=STATS_min_y a22=2.0; xe22=STATS_pos_min_y; C22=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D22=last_y-C22 D22=last_y-C22
fit [xmin:xmax] [*:*] f22(x) filename u 1:($2) via D22,a22,xe22,C22 fit [xmin:xmax] [*:*] f22(x) filename u 1:($2) via D22,a22,xe22,C22
@ -300,7 +300,7 @@ f23(x) = D23*(1-exp(-a23*(x-xe23)))**2+C23
filename='pes_ooCIo3.dat' filename='pes_ooCIo3.dat'
if ( file_exists(filename) ){ if ( file_exists(filename) ){
stats filename using 1:2 nooutput stats filename using 1:2 nooutput
a23=1.0; xe23=STATS_pos_min_y; C23=STATS_min_y a23=2.0; xe23=STATS_pos_min_y; C23=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D23=last_y-C23 D23=last_y-C23
fit [xmin:xmax] [*:*] f23(x) filename u 1:($2) via D23,a23,xe23,C23 fit [xmin:xmax] [*:*] f23(x) filename u 1:($2) via D23,a23,xe23,C23

8
H8_cc-pvdz/pes_CISDTQ.dat
View File

@ -60,10 +60,10 @@
6.3 -3.86513806 6.3 -3.86513806
6.4 -4.03895963 6.4 -4.03895963
6.5 -3.93781661 6.5 -3.93781661
6.6 -3.93832607 6.6 -3.94353415
6.7 -3.85655984 6.7 -3.88251916
6.8 -3.94288054 6.8 -3.94486071
6.9 -3.94012647 6.9 -3.94131095
7.0 -3.94076026 7.0 -3.94076026
7.5 -3.94652098 7.5 -3.94652098
8.0 -3.94774171 8.0 -3.94774171

12
H8_cc-pvdz/pes_s4.dat
View File

@ -45,29 +45,29 @@
4.8 -3.93120805 4.8 -3.93120805
4.9 -3.92751726 4.9 -3.92751726
5.0 -3.92454302 5.0 -3.92454302
5.1 -3.92217298 5.1 -3.92217297
5.2 -3.92032749 5.2 -3.92032749
5.3 -3.91892985 5.3 -3.91892985
5.4 -3.91791458 5.4 -3.91791458
5.5 -3.91724105 5.5 -3.91724105
5.6 -3.91687225 5.6 -3.91686579
5.7 -9.16396201 5.7 -3.91672623
5.8 -3.91674520 5.8 -3.91674520
5.9 -3.91685786 5.9 -3.91685786
6.0 -3.91701899 6.0 -3.91701899
6.1 -3.91720689 6.1 -3.91720689
6.2 -3.91740882 6.2 -3.91740882
6.3 -3.91114250 6.3 -3.91761413
6.4 -3.91782320 6.4 -3.91782320
6.5 -3.91802734 6.5 -3.91802734
6.6 -3.91822134 6.6 -3.91822134
6.7 -3.91841078 6.7 -3.91841078
6.8 -3.91859201 6.8 -3.91859201
6.9 -3.91876432 6.9 -3.91876437
7.0 -3.91892604 7.0 -3.91892604
7.5 -3.91957879 7.5 -3.91957879
8.0 -3.92000702 8.0 -3.92000702
8.5 -3.92037090 8.5 -3.92037090
9.0 -3.92056201 9.0 -3.92056201
9.5 -3.92112692 9.5 -3.92055302
10.0 -3.92042052 10.0 -3.92042052

1
N2_cc-pvdz/pes_ooCIs2.dat
View File

@ -15,3 +15,4 @@
1.6 -108.87965670 1.6 -108.87965670
1.7 -108.88504368 1.7 -108.88504368
1.8 -108.79981923 1.8 -108.79981923
1.9 -108.81930451

2
ethylene_cc-pvdz/pes_s2.dat
View File

@ -19,7 +19,7 @@
3.2 -78.04414313 3.2 -78.04414313
3.3 -78.02831407 3.3 -78.02831407
3.4 -78.01270731 3.4 -78.01270731
3.5 -77.99759491 3.5 -77.99759487
3.6 -77.98317690 3.6 -77.98317690
3.7 -77.96954393 3.7 -77.96954393
3.8 -77.95669727 3.8 -77.95669727

2
ethylene_cc-pvdz/plot_closeness.gnu
View File

@ -12,7 +12,7 @@ set output 'plot_closeness.eps'
#set yrange[1e-2:1] #set yrange[1e-2:1]
#set logscale y #set logscale y
#set format y "10^{%T}" #set format y "10^{%T}"
set yrange[0:0.5] set yrange[0:1.1]
set xrange[1:1e11] set xrange[1:1e11]
set logscale x set logscale x