From c5c8defaef76aa0aa4e9640882e3ec98cf2e4b08 Mon Sep 17 00:00:00 2001 From: kossoski Date: Thu, 3 Feb 2022 10:34:08 +0100 Subject: [PATCH] update --- Be2_cc-pvtz/pes_ooCIo1.dat | 7 - Be2_cc-pvtz/pes_s2.dat | 49 ++++ Be2_cc-pvtz/pes_s4.dat | 8 + Be2_cc-pvtz/pes_s6.dat | 49 ---- F2_cc-pvdz/pes_ooCIo2.5.dat | 3 +- F2_cc-pvdz/pes_s4.dat | 11 +- H2O_cc-pvdz/pes_s2.dat | 48 ++++ H2O_cc-pvdz/pes_s4.dat | 16 ++ H2O_cc-pvdz/plot_error.gnu | 2 + H2O_cc-pvdz/plot_pes.gnu | 2 + H8_cc-pvdz/pes_CISDTQ_3.dat | 73 ++++++ H8_cc-pvdz/pes_s4.dat | 36 ++- Manuscript/sup.tex | 397 ++++++++++++++++++++++++++++++++ N2_cc-pvdz/pes_ooCIo1.dat | 78 +++---- N2_cc-pvdz/pes_ooCIo1_1.dat | 39 ++++ N2_cc-pvdz/pes_ooCIo1_2.dat | 39 ++++ N2_cc-pvdz/pes_ooCIs0.dat | 39 ++++ N2_cc-pvdz/pes_s4.dat | 9 +- N2_cc-pvdz/plot_error.gnu | 5 +- N2_cc-pvdz/plot_pes.gnu | 7 +- benzene_cc-pvdz/GS_HF/ciexc.dat | 2 +- benzene_cc-pvdz/GS_HF/cio.dat | 4 +- benzene_cc-pvdz/GS_HF/plot.gnu | 51 ++++ benzene_cc-pvdz/GS_HF/plot.sh | 5 + ethylene_cc-pvdz/pes_s2.dat | 12 +- 25 files changed, 883 insertions(+), 108 deletions(-) delete mode 100644 Be2_cc-pvtz/pes_ooCIo1.dat create mode 100644 Be2_cc-pvtz/pes_s2.dat create mode 100644 Be2_cc-pvtz/pes_s4.dat delete mode 100644 Be2_cc-pvtz/pes_s6.dat create mode 100644 H2O_cc-pvdz/pes_s2.dat create mode 100644 H2O_cc-pvdz/pes_s4.dat create mode 100644 H8_cc-pvdz/pes_CISDTQ_3.dat create mode 100644 Manuscript/sup.tex create mode 100644 N2_cc-pvdz/pes_ooCIo1_1.dat create mode 100644 N2_cc-pvdz/pes_ooCIo1_2.dat create mode 100644 N2_cc-pvdz/pes_ooCIs0.dat create mode 100644 benzene_cc-pvdz/GS_HF/plot.gnu create mode 100755 benzene_cc-pvdz/GS_HF/plot.sh diff --git a/Be2_cc-pvtz/pes_ooCIo1.dat b/Be2_cc-pvtz/pes_ooCIo1.dat deleted file mode 100644 index 1981a88..0000000 --- a/Be2_cc-pvtz/pes_ooCIo1.dat +++ /dev/null @@ -1,7 +0,0 @@ -2.0 -29.1966080358420 -2.1 -29.2015506409204 -2.2 -29.2038232313575 -2.3 -29.1993470332241 -2.4 -29.2033532918323 -2.5 -29.2134393947822 -2.6 -29.2166098791931 diff --git a/Be2_cc-pvtz/pes_s2.dat b/Be2_cc-pvtz/pes_s2.dat new file mode 100644 index 0000000..4412df9 --- /dev/null +++ b/Be2_cc-pvtz/pes_s2.dat @@ -0,0 +1,49 @@ +2.0 -29.20061739 +2.1 -29.20427294 +2.2 -29.20527840 +2.3 -29.20445330 +2.4 -29.20248046 +2.5 -29.19990890 +2.6 -29.19713862 +2.7 -29.19442307 +2.8 -29.19190427 +2.9 -29.18965076 +3.0 -29.18769070 +3.1 -29.18598972 +3.2 -29.18456927 +3.3 -29.18337314 +3.4 -29.18236743 +3.5 -29.18151977 +3.6 -29.18080246 +3.7 -29.18019195 +3.8 -29.17966921 +3.9 -29.17922830 +4.0 -29.17881201 +4.1 -29.17846170 +4.2 -29.17814832 +4.3 -29.17786558 +4.4 -29.17760871 +4.5 -29.17737368 +4.6 -29.17715728 +4.7 -29.17695677 +4.8 -29.17677001 +4.9 -29.17659524 +5.0 -29.17643110 +5.1 -29.17627641 +5.2 -29.17613042 +5.3 -29.17599247 +5.4 -29.17586207 +5.5 -29.17573890 +5.6 -29.17562253 +5.7 -29.17551256 +5.8 -29.17540866 +5.9 -29.17531047 +6.0 -29.17521745 +6.5 -29.17481817 +7.0 -29.17450006 +7.5 -29.17423823 +8.0 -29.17401838 +8.5 -29.17383077 +9.0 -29.17366821 +9.5 -29.17352569 +10.0 -29.17339952 diff --git a/Be2_cc-pvtz/pes_s4.dat b/Be2_cc-pvtz/pes_s4.dat new file mode 100644 index 0000000..ed0e701 --- /dev/null +++ b/Be2_cc-pvtz/pes_s4.dat @@ -0,0 +1,8 @@ +2.0 -29.24535665 +2.1 -29.25043903 +2.2 -29.25308671 +2.3 -29.25405213 +2.4 -29.25395860 +2.5 -29.25330167 +2.6 -29.25242581 +2.7 -29.25153254 diff --git a/Be2_cc-pvtz/pes_s6.dat b/Be2_cc-pvtz/pes_s6.dat deleted file mode 100644 index 94da95e..0000000 --- a/Be2_cc-pvtz/pes_s6.dat +++ /dev/null @@ -1,49 +0,0 @@ -2.0 -29.24617744 -2.1 -29.25125233 -2.2 -29.25388559 -2.3 -29.25482857 -2.4 -29.25470573 -2.5 -29.25401484 -2.6 -29.25310356 -2.7 -29.25217800 -2.8 -29.25134099 -2.9 -29.25063192 -3.0 -29.25005554 -3.1 -29.24959951 -3.2 -29.24924479 -3.3 -29.24897110 -3.4 -29.24875995 -3.5 -29.24859578 -3.6 -29.24846640 -3.7 -29.24836227 -3.8 -29.24827644 -3.9 -29.24820382 -4.0 -29.24814056 -4.1 -29.24808421 -4.2 -29.24803275 -4.3 -29.24798481 -4.4 -29.24793935 -4.5 -29.24789567 -4.6 -29.24785329 -4.7 -29.24781190 -4.8 -29.24777141 -4.9 -29.24773179 -5.0 -29.24769310 -5.1 -29.24765551 -5.2 -29.24761912 -5.3 -29.24758408 -5.4 -29.24755049 -5.5 -29.24751843 -5.6 -29.24748798 -5.7 -29.24745915 -5.8 -29.24743194 -5.9 -29.24740638 -6.0 -29.24738241 -6.5 -29.24728562 -7.0 -29.24722268 -7.5 -29.24718538 -8.0 -29.24716501 -8.5 -29.24715427 -9.0 -29.24714847 -9.5 -29.24714506 -10.0 -29.24714286 diff --git a/F2_cc-pvdz/pes_ooCIo2.5.dat b/F2_cc-pvdz/pes_ooCIo2.5.dat index 5123061..06691a6 100644 --- a/F2_cc-pvdz/pes_ooCIo2.5.dat +++ b/F2_cc-pvdz/pes_ooCIo2.5.dat @@ -1,5 +1,5 @@ 0.95 -198.66684067 -1.0 -198.79251213 +1.0 -198.79407622 1.05 -198.87723091 1.1 -198.94284955 1.15 -198.99751854 @@ -8,3 +8,4 @@ 1.3 -199.06640451 1.35 -199.07462221 1.4 -199.07877608 +1.45 -199.07773953 diff --git a/F2_cc-pvdz/pes_s4.dat b/F2_cc-pvdz/pes_s4.dat index 38e611d..54c4e44 100644 --- a/F2_cc-pvdz/pes_s4.dat +++ b/F2_cc-pvdz/pes_s4.dat @@ -1,4 +1,13 @@ 0.95 -198.66959289 1.0 -198.79704027 1.05 -198.88890844 -1.1 -198.95474081 +1.1 -198.95474034 +1.15 -199.00145640 +1.2 -199.03408791 +1.25 -199.05631035 +1.3 -199.07083351 +1.35 -199.07968143 +1.4 -199.08438267 +1.45 -199.08609921 +1.5 -199.08571570 +1.55 -199.08390486 diff --git a/H2O_cc-pvdz/pes_s2.dat b/H2O_cc-pvdz/pes_s2.dat new file mode 100644 index 0000000..430e1ff --- /dev/null +++ b/H2O_cc-pvdz/pes_s2.dat @@ -0,0 +1,48 @@ +0.6 -75.42521241 +0.65 -75.67618776 +0.7 -75.84676224 +0.75 -75.96052880 +0.8 -76.03333701 +0.85 -76.07627944 +0.9 -76.09806887 +0.9572 -76.10474308 +1.0 -76.10074101 +1.05 -76.08931906 +1.1 -76.07292574 +1.2 -76.03209531 +1.3 -75.98694943 +1.4 -75.94188048 +1.5 -75.89937555 +1.6 -75.86116611 +1.7 -75.82703231 +1.8 -75.79807124 +1.9 -75.77389609 +2.0 -75.75340733 +2.1 -75.72870735 +2.2 -75.72722492 +2.3 -75.73198396 +2.4 -75.73550538 +2.5 -75.73803278 +2.6 -75.73985528 +2.7 -75.74116769 +2.8 -75.74211661 +2.9 -75.74283716 +3.0 -75.74343323 +3.1 -75.74389829 +3.2 -75.74421949 +3.3 -75.74443169 +3.4 -75.74457095 +3.5 -75.74466504 +3.6 -75.74472824 +3.7 -75.74477041 +3.8 -75.74479936 +3.9 -75.74481657 +4.0 -75.74482725 +4.5 -75.74483722 +5.0 -75.74379080 +5.5 -75.74379208 +6.0 -75.74379197 +6.5 -75.74379197 +7.0 -75.74483492 +7.5 -75.74051473 +8.0 -75.74051254 diff --git a/H2O_cc-pvdz/pes_s4.dat b/H2O_cc-pvdz/pes_s4.dat new file mode 100644 index 0000000..702d164 --- /dev/null +++ b/H2O_cc-pvdz/pes_s4.dat @@ -0,0 +1,16 @@ +0.6 -75.54138676 +0.65 -75.79516840 +0.7 -75.96831642 +0.75 -76.08400864 +0.8 -76.15866928 +0.85 -76.20384619 +0.9 -76.22778698 +0.9572 -76.23681706 +1.0 -76.23451385 +1.05 -76.22500452 +1.1 -76.21042758 +1.2 -76.17272601 +1.3 -76.13066424 +1.4 -76.08918242 +1.5 -76.05088557 +1.6 -76.01689114 diff --git a/H2O_cc-pvdz/plot_error.gnu b/H2O_cc-pvdz/plot_error.gnu index c1e1c12..1090a52 100644 --- a/H2O_cc-pvdz/plot_error.gnu +++ b/H2O_cc-pvdz/plot_error.gnu @@ -63,6 +63,8 @@ plot '< paste pes_fci.dat pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \ '< paste pes_fci.dat pes_CISDT.dat' using 1:($4-$2) w l ls 3 notitle, \ '< paste pes_fci.dat pes_CISDTQ.dat' using 1:($4-$2) w l ls 3 notitle, \ '< paste pes_fci.dat pes_s0.dat' using 1:($4-$2) w l ls 8 notitle, \ + '< paste pes_fci.dat pes_s2.dat' using 1:($4-$2) w l ls 8 notitle, \ + '< paste pes_fci.dat pes_s4.dat' using 1:($4-$2) w l ls 8 notitle, \ '< paste pes_fci.dat pes_CIo1.dat' using 1:($4-$2) w l ls 4 notitle, \ '< paste pes_fci.dat pes_CIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \ '< paste pes_fci.dat pes_CIo2.dat' using 1:($4-$2) w l ls 4 notitle, \ diff --git a/H2O_cc-pvdz/plot_pes.gnu b/H2O_cc-pvdz/plot_pes.gnu index 13b1ec1..4a2aeaa 100644 --- a/H2O_cc-pvdz/plot_pes.gnu +++ b/H2O_cc-pvdz/plot_pes.gnu @@ -90,6 +90,8 @@ plot 'pes_rhf.dat' w l ls 1 notitle, \ 'pes_CISDT.dat' w l ls 3 notitle, \ 'pes_CISDTQ.dat' w l ls 3 notitle, \ 'pes_s0.dat' w l ls 8 notitle, \ + 'pes_s2.dat' w l ls 8 notitle, \ + 'pes_s4.dat' w l ls 8 notitle, \ 'pes_CIo1.dat' w l ls 4 notitle, \ 'pes_CIo1.5.dat' w l ls 5 notitle, \ 'pes_CIo2.dat' w l ls 4 notitle, \ diff --git a/H8_cc-pvdz/pes_CISDTQ_3.dat b/H8_cc-pvdz/pes_CISDTQ_3.dat new file mode 100644 index 0000000..76454f7 --- /dev/null +++ b/H8_cc-pvdz/pes_CISDTQ_3.dat @@ -0,0 +1,73 @@ +1.0 -3.44867983 +1.1 -3.81042898 +1.2 -4.06021015 +1.3 -4.23141513 +1.4 -4.34638470 +1.5 -4.42068248 +1.6 -4.46526972 +1.7 -4.48796707 +1.75 -4.49299824 +1.8 -4.49461624 +1.85 -4.49332055 +1.9 -4.48954428 +1.95 -4.48366083 +2.0 -4.47600040 +2.05 -4.46683879 +2.1 -4.45642573 +2.15 -4.44497705 +2.2 -4.43267395 +2.25 -4.41968621 +2.3 -4.40615415 +2.4 -4.37794048 +2.5 -4.34886979 +2.6 -4.31958167 +2.7 -4.29056828 +2.8 -4.26221743 +2.9 -4.23480365 +3.0 -4.20852687 +3.1 -4.18352835 +3.2 -4.15989189 +3.3 -4.13764733 +3.4 -4.11679545 +3.5 -4.09729925 +3.6 -4.07910889 +3.7 -4.06215172 +3.8 -4.04635298 +3.9 -4.03163691 +4.0 -4.01792208 +4.1 -4.00514429 +4.2 -3.99323593 +4.3 -3.98214364 +4.4 -3.97183506 +4.5 -3.96230243 +4.6 -3.95360538 +4.7 -3.94598920 +4.8 -3.94014444 +4.9 -3.93665318 +5.0 -3.89799445 +5.1 -3.93578183 +5.2 -3.93671001 +5.3 -3.84048779 +5.4 -3.90543607 +5.5 -3.86721247 +5.6 -3.80539725 +5.7 -3.94685682 +5.8 -3.87386809 +5.9 -3.93496261 +6.0 -3.86283296 +6.1 -3.94150395 +6.2 -3.94098445 +6.3 -3.93667979 +6.4 -4.06082335 +6.5 -4.01446416 +6.6 -3.93832712 +6.7 -3.94439348 +6.8 -3.93943296 +6.9 -3.94039333 +7.0 -3.94118586 +7.5 -3.94652098 +8.0 -3.94774171 +8.5 -3.95419224 +9.0 -3.94873438 +9.5 -3.94935359 +10.0 -3.94969371 diff --git a/H8_cc-pvdz/pes_s4.dat b/H8_cc-pvdz/pes_s4.dat index cd3439f..1762b9b 100644 --- a/H8_cc-pvdz/pes_s4.dat +++ b/H8_cc-pvdz/pes_s4.dat @@ -8,4 +8,38 @@ 1.7 -4.48233094 1.75 -4.48715045 1.8 -4.48855708 -1.85 -4.48703167 +1.85 -4.48703089 +1.9 -4.48300758 +1.95 -4.47686466 +2.0 -4.46892600 +2.05 -4.45947700 +2.1 -4.44876370 +2.15 -4.43699870 +2.2 -4.42436946 +2.25 -4.41103857 +2.3 -4.39714869 +2.4 -4.36817757 +2.5 -4.33828459 +2.6 -4.30810281 +2.8 -4.24872240 +2.9 -4.22020326 +3.0 -4.19278779 +3.1 -4.16663308 +3.2 -4.14184183 +3.3 -4.11848391 +3.4 -4.09659788 +3.5 -4.07620166 +3.6 -4.05730791 +3.7 -4.03980713 +3.8 -4.02575079 +3.9 -4.00909223 +4.0 -3.99575555 +4.1 -3.98369637 +4.2 -3.97287988 +4.3 -3.96327552 +4.4 -3.95479525 +4.5 -3.94742562 +4.6 -3.94114261 +4.7 -3.93569372 +4.8 -3.93120805 +4.9 -3.92751726 diff --git a/Manuscript/sup.tex b/Manuscript/sup.tex new file mode 100644 index 0000000..4ce8324 --- /dev/null +++ b/Manuscript/sup.tex @@ -0,0 +1,397 @@ +\documentclass[aip,jcp,preprint,noshowkeys,superscriptaddress]{revtex4-1} +\usepackage{graphicx,dcolumn,bm,xcolor,microtype,multirow,amscd,amsmath,amssymb,amsfonts,physics,wrapfig,txfonts} +\usepackage[version=4]{mhchem} +%\usepackage{natbib} +%\bibliographystyle{achemso} + +\newcommand{\ie}{\textit{i.e.}} +\newcommand{\eg}{\textit{e.g.}} +\newcommand{\alert}[1]{\textcolor{black}{#1}} +\usepackage[normalem]{ulem} +\newcommand{\titou}[1]{\textcolor{red}{#1}} +\newcommand{\trashPFL}[1]{\textcolor{red}{\sout{#1}}} +\newcommand{\PFL}[1]{\titou{(\underline{\bf PFL}: #1)}} +\newcommand{\toto}[1]{\textcolor{green}{#1}} +\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{\mc}{\multicolumn} +\newcommand{\fnm}{\footnotemark} +\newcommand{\fnt}{\footnotetext} +\newcommand{\tabc}[1]{\multicolumn{1}{c}{#1}} +\newcommand{\QP}{\textsc{quantum package}} + +\newcommand{\hI}{\Hat{1}} +\newcommand{\hT}{\Hat{T}} +\newcommand{\hH}{\Hat{H}} +\newcommand{\bH}{\Bar{H}} +\newcommand{\ERI}[2]{v_{#1}^{#2}} + +\newcommand{\EHF}{E_\text{HF}} +\newcommand{\EDOCI}{E_\text{DOCI}} +\newcommand{\EFCI}{E_\text{FCI}} +\newcommand{\ECC}{E_\text{CC}} +\newcommand{\EVCC}{E_\text{VCC}} +\newcommand{\EpCCD}{E_\text{pCCD}} + +\newcommand{\si}{\sigma} + +\renewcommand{\thesection}{S\arabic{section}} +\renewcommand{\thetable}{S\arabic{table}} +\renewcommand{\thefigure}{S\arabic{figure}} +\renewcommand{\theequation}{S\arabic{equation}} + +\usepackage[ + colorlinks=true, + citecolor=blue, + breaklinks=true + ]{hyperref} +\urlstyle{same} + +\begin{document} + +\newcommand{\LCPQ}{Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\'e de Toulouse, CNRS, UPS, France} + +\title{Configuration interaction with seniority and excitation degree} + +\author{F\'abris Kossoski} +\email{fkossoski@irsamc.ups-tlse.fr} +\affiliation{\LCPQ} +\author{Pierre-Fran\c{c}ois Loos} +\email{loos@irsamc.ups-tlse.fr} +\affiliation{\LCPQ} + +% Abstract +\begin{abstract} +%Here comes the abstract. +%\bigskip +%\begin{center} +% \boxed{\includegraphics[width=0.4\linewidth]{TOC}} +%\end{center} +%\bigskip +\end{abstract} + +% Title +\maketitle + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +%\section{\ce{Computational details}} +%\label{sec:comp_details} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +%\vspace{20cm} +%x +%\newpage +%x +%\newpage + +%Start. + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +%\section{\ce{H4}} +%\label{sec:H4} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +\begin{figure}[h!] +\includegraphics[width=\linewidth]{h4_pes} + \caption{Potential energy curves for linear \ce{H4}, as function of the symmetric stretching coordinate, + computed with different CI methods and the cc-pvdz basis set, + with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).} + \label{fig:h4_pes} +\end{figure} + +\begin{figure}[h!] +\includegraphics[width=\linewidth]{h4_pes_error} + \caption{Energy difference to the FCI results for linear \ce{H4}, as function of the symmetric stretching coordinate, + computed with different CI methods and the cc-pvdz basis set, + with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).} + \label{fig:h4_pes_error} +\end{figure} + +\begin{figure}[h!] +\includegraphics[width=\linewidth]{h4_pes_stat} + \caption{Nonparallelity error for linear \ce{H4}, + as function of the computational scaling of excitation-based CI (red) and CIo (green) methods, + with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvdz basis set.} + \label{fig:h4_pes_stat} +\end{figure} + +\begin{figure}[h!] +\includegraphics[width=\linewidth]{h4_xe} + \caption{Equilibrium bond length of linear \ce{H4}, + as function of the computational scaling of excitation-based CI (red) and CIo (green) methods, + with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvtz basis set.} + \label{fig:h4_xe} +\end{figure} + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +%\section{\ce{H8}} +%\label{sec:H8} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +\begin{figure}[h!] +\includegraphics[width=\linewidth]{h8_pes} + \caption{Potential energy curves for linear \ce{H8}, as function of the symmetric stretching coordinate, + computed with different CI methods and the cc-pvdz basis set, + with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).} + \label{fig:h8_pes} +\end{figure} + +\begin{figure}[h!] +\includegraphics[width=\linewidth]{h8_pes_error} + \caption{Energy difference to the FCI results for linear \ce{H8}, as function of the symmetric stretching coordinate, + computed with different CI methods and the cc-pvdz basis set, + with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).} + \label{fig:h8_pes_error} +\end{figure} + +\begin{figure}[h!] +\includegraphics[width=\linewidth]{h8_pes_stat} + \caption{Nonparallelity error for linear \ce{H8}, + as function of the computational scaling of excitation-based CI (red) and CIo (green) methods, + with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvdz basis set.} + \label{fig:h8_pes_stat} +\end{figure} + +\begin{figure}[h!] +\includegraphics[width=\linewidth]{h8_xe} + \caption{Equilibrium bond length of linear \ce{H8}, + as function of the computational scaling of excitation-based CI (red) and CIo (green) methods, + with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvtz basis set.} + \label{fig:h8_xe} +\end{figure} + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +%\section{\ce{H2O}} +%\label{sec:H2O} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +\begin{figure}[h!] +\includegraphics[width=\linewidth]{h2o_pes} + \caption{Potential energy curves for \ce{H2O}, as function of the symmetric O$-$H distance, + computed with different CI methods and the cc-pvdz basis set, + with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).} + \label{fig:h2o_pes} +\end{figure} + +\begin{figure}[h!] +\includegraphics[width=\linewidth]{h2o_pes_error} + \caption{Energy difference to the FCI results for \ce{H2O}, as function of the symmetric O$-$H distance, + computed with different CI methods and the cc-pvdz basis set, + with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).} + \label{fig:h2o_pes_error} +\end{figure} + +\begin{figure}[h!] +\includegraphics[width=\linewidth]{h2o_pes_stat} + \caption{Nonparallelity error for \ce{H2O}, + as function of the computational scaling of excitation-based CI (red) and CIo (green) methods, + with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvdz basis set.} + \label{fig:h2o_pes_stat} +\end{figure} + +\begin{figure}[h!] +\includegraphics[width=\linewidth]{h2o_xe} + \caption{Equilibrium bond length of \ce{H2O}, + as function of the computational scaling of excitation-based CI (red) and CIo (green) methods, + with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvtz basis set.} + \label{fig:h2o_xe} +\end{figure} + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +%\section{\ce{N2}} +%\label{sec:N2} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +\begin{figure}[h!] +\includegraphics[width=\linewidth]{n2_pes} + \caption{Potential energy curves for \ce{N2}, + computed with different CI methods and the cc-pvdz basis set, + with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).} + \label{fig:n2_pes} +\end{figure} + +\begin{figure}[h!] +\includegraphics[width=\linewidth]{n2_pes_error} + \caption{Energy difference to the FCI results for \ce{N2}, + computed with different CI methods and the cc-pvdz basis set, + with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).} + \label{fig:n2_pes_error} +\end{figure} + +\begin{figure}[h!] +\includegraphics[width=\linewidth]{n2_pes_stat} + \caption{Nonparallelity error for \ce{N2}, + as function of the computational scaling of excitation-based CI (red) and CIo (green) methods, + with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvdz basis set.} + \label{fig:n2_pes_stat} +\end{figure} + +\begin{figure}[h!] +\includegraphics[width=\linewidth]{n2_xe} + \caption{Equilibrium bond length of \ce{N2}, + as function of the computational scaling of excitation-based CI (red) and CIo (green) methods, + with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvtz basis set.} + \label{fig:n2_xe} +\end{figure} + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +%\section{\ce{Ethylene}} +%\label{sec:ethylene} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +\begin{figure}[h!] +\includegraphics[width=\linewidth]{ethylene_pes} + \caption{Potential energy curves for ethylene, as function of the C$=$C distance, + computed with different CI methods and the cc-pvdz basis set, + with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).} + \label{fig:ethylene_pes} +\end{figure} + +\begin{figure}[h!] +\includegraphics[width=\linewidth]{ethylene_pes_error} + \caption{Energy difference to the FCI results for ethylene, as function of the C$=$C distance, + computed with different CI methods and the cc-pvdz basis set, + with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).} + \label{fig:ethylene_pes_error} +\end{figure} + +\begin{figure}[h!] +\includegraphics[width=\linewidth]{ethylene_pes_stat} + \caption{Nonparallelity error for ethylene, + as function of the computational scaling of excitation-based CI (red) and CIo (green) methods, + with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvdz basis set.} + \label{fig:ethylene_pes_stat} +\end{figure} + +\begin{figure}[h!] +\includegraphics[width=\linewidth]{ethylene_xe} + \caption{C$=$C equilibrium bond length of ethylene, + as function of the computational scaling of excitation-based CI (red) and CIo (green) methods, + with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvtz basis set.} + \label{fig:ethylene_xe} +\end{figure} + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +%\section{\ce{HF}} +%\label{sec:hf} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +\begin{figure}[h!] +\includegraphics[width=\linewidth]{hf_pes} + \caption{Potential energy curves for \ce{HF}, + computed with different CI methods and the cc-pvdz basis set, + with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).} + \label{fig:hf_pes} +\end{figure} + +\begin{figure}[h!] +\includegraphics[width=\linewidth]{hf_pes_error} + \caption{Energy difference to the FCI results for \ce{HF}, + computed with different CI methods and the cc-pvdz basis set, + with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).} + \label{fig:hf_pes_error} +\end{figure} + +\begin{figure}[h!] +\includegraphics[width=\linewidth]{hf_pes_stat} + \caption{Nonparallelity error for \ce{HF}, + as function of the computational scaling of excitation-based CI (red) and CIo (green) methods, + with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvdz basis set.} + \label{fig:hf_pes_stat} +\end{figure} + +\begin{figure}[h!] +\includegraphics[width=\linewidth]{hf_xe} + \caption{Equilibrium bond length of \ce{HF}, + as function of the computational scaling of excitation-based CI (red) and CIo (green) methods, + with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvtz basis set.} + \label{fig:hf_xe} +\end{figure} + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +%\section{\ce{F2}} +%\label{sec:f2} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +\begin{figure}[h!] +\includegraphics[width=\linewidth]{f2_pes} + \caption{Potential energy curves for \ce{F2}, + computed with different CI methods and the cc-pvdz basis set, + with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).} + \label{fig:f2_pes} +\end{figure} + +\begin{figure}[h!] +\includegraphics[width=\linewidth]{f2_pes_error} + \caption{Energy difference to the FCI results for \ce{F2}, + computed with different CI methods and the cc-pvdz basis set, + with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).} + \label{fig:f2_pes_error} +\end{figure} + +\begin{figure}[h!] +\includegraphics[width=\linewidth]{f2_pes_stat} + \caption{Nonparallelity error for \ce{F2}, + as function of the computational scaling of excitation-based CI (red) and CIo (green) methods, + with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvdz basis set.} + \label{fig:f2_pes_stat} +\end{figure} + +\begin{figure}[h!] +\includegraphics[width=\linewidth]{f2_xe} + \caption{Equilibrium bond length of \ce{F2}, + as function of the computational scaling of excitation-based CI (red) and CIo (green) methods, + with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvtz basis set.} + \label{fig:f2_xe} +\end{figure} + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +%\section{\ce{Be2}} +%\label{sec:be2} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +\begin{figure}[h!] +\includegraphics[width=\linewidth]{be2_pes} + \caption{Potential energy curves for \ce{Be2}, + computed with different CI methods and the cc-pvtz basis set, + with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).} + \label{fig:be2_pes} +\end{figure} + +\begin{figure}[h!] +\includegraphics[width=\linewidth]{be2_pes_error} + \caption{Energy difference to the FCI results for \ce{Be2}, + computed with different CI methods and the cc-pvtz basis set, + with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).} + \label{fig:be2_pes_error} +\end{figure} + +\begin{figure}[h!] +\includegraphics[width=\linewidth]{be2_pes_stat} + \caption{Nonparallelity error for \ce{Be2}, + as function of the computational scaling of excitation-based CI (red) and CIo (green) methods, + with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvtz basis set.} + \label{fig:be2_pes_stat} +\end{figure} + +\begin{figure}[h!] +\includegraphics[width=\linewidth]{be2_xe} + \caption{Equilibrium bond length of \ce{Be2}, + as function of the computational scaling of excitation-based CI (red) and CIo (green) methods, + with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvtz basis set.} + \label{fig:be2_xe} +\end{figure} + +%End. + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +%\bibliography{seniority} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +\end{document} diff --git a/N2_cc-pvdz/pes_ooCIo1.dat b/N2_cc-pvdz/pes_ooCIo1.dat index aabf934..03dc36f 100644 --- a/N2_cc-pvdz/pes_ooCIo1.dat +++ b/N2_cc-pvdz/pes_ooCIo1.dat @@ -1,39 +1,39 @@ -0.7 -107.719861489798 -0.75 -108.190487355053 -0.8 -108.522672152832 -0.85 -108.752689592144 -0.9 -108.907156169463 -0.95 -109.005802013732 -1.0 -109.063375013129 -1.05 -109.090956507777 -1.1 -109.096885140958 -1.15 -109.087486621426 -1.2 -109.067222527047 -1.3 -109.008017827245 -1.4 -108.938440822557 -1.5 -108.868657641321 -1.6 -108.802803906934 -1.7 -108.750484902844 -1.8 -108.703883691421 -1.9 -108.662487342529 -2.0 -108.625696459628 -2.1 -108.592946689342 -2.2 -108.563736367223 -2.3 -108.537635143983 -2.4 -108.514278627088 -2.5 -108.493356131221 -2.6 -108.474600160017 -2.7 -108.457778257019 -2.8 -108.442684775302 -2.9 -108.429137933178 -3.0 -108.416976107563 -3.1 -108.406054814094 -3.2 -108.400321329949 -3.3 -108.550364250373 -3.4 -108.383598649484 -3.5 -108.353420461743 -3.6 -108.546738950970 -3.7 -108.364397230315 -3.8 -108.359262494770 -3.9 -108.544565558267 -4.0 -108.544057038689 +0.7 -107.71971818 +0.75 -108.19048717 +0.8 -108.52267176 +0.85 -108.75268927 +0.9 -108.90715558 +0.95 -109.00580171 +1.0 -109.06337480 +1.05 -109.09095623 +1.1 -109.09688498 +1.15 -109.08741625 +1.2 -109.06722225 +1.3 -109.00801766 +1.4 -108.92346190 +1.5 -108.86089148 +1.6 -108.80280383 +1.7 -108.75048483 +1.8 -108.70388358 +1.9 -108.66248718 +2.0 -108.62569632 +2.1 -108.59294651 +2.2 -108.56373617 +2.3 -108.53763494 +2.4 -108.51427825 +2.5 -108.49335576 +2.6 -108.47459970 +2.7 -108.45777025 +2.8 -108.44267798 +2.9 -108.42913243 +3.0 -108.41697182 +3.1 -108.40605214 +3.2 -108.39624544 +3.3 -108.55108570 +3.4 -108.54976453 +3.5 -108.37243102 +3.6 -108.54763383 +3.7 -108.36423245 +3.8 -108.35520954 +3.9 -108.54552928 +4.0 -108.34646795 diff --git a/N2_cc-pvdz/pes_ooCIo1_1.dat b/N2_cc-pvdz/pes_ooCIo1_1.dat new file mode 100644 index 0000000..f7ea75d --- /dev/null +++ b/N2_cc-pvdz/pes_ooCIo1_1.dat @@ -0,0 +1,39 @@ +0.7 -107.71986115 +0.75 -108.19048716 +0.8 -108.52267167 +0.85 -108.75268918 +0.9 -108.90715568 +0.95 -109.00572341 +1.0 -109.06335250 +1.05 -109.09095635 +1.1 -109.09693942 +1.15 -109.07222063 +1.2 -109.06729483 +1.3 -108.98628467 +1.4 -108.92346190 +1.5 -108.86089147 +1.6 -108.80280383 +1.7 -108.75048482 +1.8 -108.70388360 +1.9 -108.66248720 +2.0 -108.62569632 +2.1 -108.59294651 +2.2 -108.56373617 +2.3 -108.53763494 +2.4 -108.51427838 +2.5 -108.49335582 +2.6 -108.47459977 +2.7 -108.45777026 +2.8 -108.44267796 +2.9 -108.42913241 +3.0 -108.41697182 +3.1 -108.40605214 +3.2 -108.39624545 +3.3 -108.54593554 +3.4 -108.54528890 +3.5 -108.37243103 +3.6 -108.54763383 +3.7 -108.36034067 +3.8 -108.35520954 +3.9 -108.54321971 +4.0 -108.34646792 diff --git a/N2_cc-pvdz/pes_ooCIo1_2.dat b/N2_cc-pvdz/pes_ooCIo1_2.dat new file mode 100644 index 0000000..aabf934 --- /dev/null +++ b/N2_cc-pvdz/pes_ooCIo1_2.dat @@ -0,0 +1,39 @@ +0.7 -107.719861489798 +0.75 -108.190487355053 +0.8 -108.522672152832 +0.85 -108.752689592144 +0.9 -108.907156169463 +0.95 -109.005802013732 +1.0 -109.063375013129 +1.05 -109.090956507777 +1.1 -109.096885140958 +1.15 -109.087486621426 +1.2 -109.067222527047 +1.3 -109.008017827245 +1.4 -108.938440822557 +1.5 -108.868657641321 +1.6 -108.802803906934 +1.7 -108.750484902844 +1.8 -108.703883691421 +1.9 -108.662487342529 +2.0 -108.625696459628 +2.1 -108.592946689342 +2.2 -108.563736367223 +2.3 -108.537635143983 +2.4 -108.514278627088 +2.5 -108.493356131221 +2.6 -108.474600160017 +2.7 -108.457778257019 +2.8 -108.442684775302 +2.9 -108.429137933178 +3.0 -108.416976107563 +3.1 -108.406054814094 +3.2 -108.400321329949 +3.3 -108.550364250373 +3.4 -108.383598649484 +3.5 -108.353420461743 +3.6 -108.546738950970 +3.7 -108.364397230315 +3.8 -108.359262494770 +3.9 -108.544565558267 +4.0 -108.544057038689 diff --git a/N2_cc-pvdz/pes_ooCIs0.dat b/N2_cc-pvdz/pes_ooCIs0.dat new file mode 100644 index 0000000..37f81d7 --- /dev/null +++ b/N2_cc-pvdz/pes_ooCIs0.dat @@ -0,0 +1,39 @@ +0.7 -107.69089402 +0.75 -108.14742102 +0.8 -108.49261237 +0.85 -108.72253954 +0.9 -108.87727483 +0.95 -108.97658325 +1.0 -109.03524205 +1.05 -109.06438869 +1.1 -109.07264153 +1.15 -109.06599699 +1.2 -109.04972375 +1.3 -108.99250194 +1.4 -108.93692086 +1.5 -108.88386125 +1.6 -108.83798295 +1.7 -108.80060303 +1.8 -108.77121108 +1.9 -108.74855322 +2.0 -108.73126476 +2.1 -108.71812117 +2.2 -108.70813082 +2.3 -108.70053283 +2.4 -108.69475115 +2.5 -108.69035583 +2.6 -108.68702415 +2.7 -108.68451195 +2.8 -108.68262777 +2.9 -108.69016707 +3.0 -108.68919667 +3.1 -108.68848183 +3.2 -108.67882080 +3.3 -108.67838418 +3.4 -108.67805204 +3.5 -108.67779683 +3.6 -108.67759892 +3.7 -108.67744398 +3.8 -108.67732304 +3.9 -108.67722883 +4.0 -108.67715579 diff --git a/N2_cc-pvdz/pes_s4.dat b/N2_cc-pvdz/pes_s4.dat index 38cd385..529af9c 100644 --- a/N2_cc-pvdz/pes_s4.dat +++ b/N2_cc-pvdz/pes_s4.dat @@ -1,4 +1,11 @@ 0.7 -107.83958531 0.75 -108.31547672 0.8 -108.65303122 -0.85 -108.88856751 +0.85 -108.88856749 +0.9 -109.04875862 +0.95 -109.15338794 +1.0 -109.21725525 +1.05 -109.25148058 +1.1 -109.26441729 +1.15 -109.26232360 +1.2 -109.24988240 diff --git a/N2_cc-pvdz/plot_error.gnu b/N2_cc-pvdz/plot_error.gnu index 23556fe..1603a91 100644 --- a/N2_cc-pvdz/plot_error.gnu +++ b/N2_cc-pvdz/plot_error.gnu @@ -17,9 +17,9 @@ xmax=4.0 set xrange[0.7:4.0] ymin=0.0 -ymax=0.5 +ymax=0.65 # VIEW 1 -set yrange[0.0:1.1] +set yrange[0.0:0.65] set format y "%.1f" ################################################################################### @@ -73,6 +73,7 @@ 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/N2_cc-pvdz/plot_pes.gnu b/N2_cc-pvdz/plot_pes.gnu index 5faed61..0638b1e 100644 --- a/N2_cc-pvdz/plot_pes.gnu +++ b/N2_cc-pvdz/plot_pes.gnu @@ -113,8 +113,8 @@ fit [1.7:1.8] [*:*] f(x) 'pes_rhf.dat' u 1:($2) via a,b set label 1 'RHF' at 1.70,-108.42 rotate by r(a) center tc ls 1 #font 'Verdana,20' fit [2.9:3.1] [*:*] f(x) 'pes_CISD.dat' u 1:($2) via a,b set label 2 'ooCISD' at 3.0,-108.53 rotate by r(a) center tc ls 3 #font 'Verdana,20' -fit [3.6:3.8] [*:*] f(x) 'pes_ooCIo1.dat' u 1:($2) via a,b -set label 11 'ooCIo1' at 3.5,-108.325 rotate by r(a) center tc ls 4 #font 'Verdana,20' +#fit [3.6:3.8] [*:*] f(x) 'pes_ooCIo1.dat' u 1:($2) via a,b +#set label 11 'ooCIo1' at 3.5,-108.325 rotate by r(a) center tc ls 4 #font 'Verdana,20' fit [3.6:3.8] [*:*] f(x) 'pes_ooCIo2.dat' u 1:($2) via a,b set label 12 'ooCIo2' at 3.5,-108.644 rotate by r(a) center tc ls 4 #font 'Verdana,20' fit [3.0:4.0] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b @@ -122,10 +122,11 @@ set label 20 'FCI' at 3.7,-108.980 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_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, \ '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/benzene_cc-pvdz/GS_HF/ciexc.dat b/benzene_cc-pvdz/GS_HF/ciexc.dat index 4136443..2d7437b 100644 --- a/benzene_cc-pvdz/GS_HF/ciexc.dat +++ b/benzene_cc-pvdz/GS_HF/ciexc.dat @@ -1,5 +1,5 @@ 0 -230.722244986 1 -230.722244986 2 -231.39090565 -3 -231.41037687 +3 -231.41036828 4 -231.55338527 diff --git a/benzene_cc-pvdz/GS_HF/cio.dat b/benzene_cc-pvdz/GS_HF/cio.dat index fb5a036..6d28a8a 100644 --- a/benzene_cc-pvdz/GS_HF/cio.dat +++ b/benzene_cc-pvdz/GS_HF/cio.dat @@ -3,6 +3,6 @@ 1.5 -230.81569609 2 -231.39210876 2.5 -231.39778557 -3 -231.43449389 -3.5 -231.46525899 +3 -231.43199101 +3.5 -231.46364160 4 -231.54066139 diff --git a/benzene_cc-pvdz/GS_HF/plot.gnu b/benzene_cc-pvdz/GS_HF/plot.gnu new file mode 100644 index 0000000..2db5249 --- /dev/null +++ b/benzene_cc-pvdz/GS_HF/plot.gnu @@ -0,0 +1,51 @@ +#!/bin/gnuplot + +efci=-231.585134986 + +#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 \ + font 'Helvetica,18' linewidth 2 +set output 'plot.eps' + +xmin=-0.1 +xmax=3.5 +ymin=0.0 +ymax=0.2 + +set grid + +#set format y "%.0e*10^{%T}" +set format y "10^{%T}" + +set xrange[-0.1:4.1] +#set yrange[0.0:0.2] + +set logscale y +set yrange[1e-2:1] +#set yrange[1e-4:1.0] + +#set xrange[1.9:3.1] +#set yrange[0.0:0.006] + +set style line 1 dt 1 lw 1 linecolor rgb "gray60" pt 13 ps 1.75 +set style line 3 dt 1 lw 1 linecolor rgb "light-red" pt 13 ps 1.75 +set style line 4 dt 1 lw 1 linecolor rgb "sea-green" pt 13 ps 1.75 +set style line 5 dt 2 lw 1 linecolor rgb "sea-green" pt 13 ps 1.75 + +set style line 11 dt 1 lw 1.5 linecolor rgb "gray60" +set style line 13 dt 2 lw 1.5 linecolor rgb "light-red" pt 7 ps 1.75 +set style line 14 dt 2 lw 1.5 linecolor rgb "sea-green" pt 7 ps 1.75 +set style line 15 dt 2 lw 1.5 linecolor rgb "sea-green" pt 7 ps 1.75 + +set xlabel 'Computational scaling' +set ylabel 'Energy error (Hartree)' + +plot 'ciexc.dat' u 1:($2-efci) w lp ls 3 notitle, \ + 'oociexc.dat' u 1:($2-efci) w l ls 11 notitle, \ + 'oociexc.dat' u 1:($2-efci) w lp ls 13 notitle, \ + 'cio.dat' u 1:($2-efci) w lp ls 4 notitle, \ + 'oocio.dat' u 1:($2-efci) w l ls 11 notitle, \ + 'oocio.dat' u 1:($2-efci) w lp ls 14 notitle + +#pause -1 diff --git a/benzene_cc-pvdz/GS_HF/plot.sh b/benzene_cc-pvdz/GS_HF/plot.sh new file mode 100755 index 0000000..f9f68b6 --- /dev/null +++ b/benzene_cc-pvdz/GS_HF/plot.sh @@ -0,0 +1,5 @@ +#!/bin/bash + +gnuplot plot.gnu +epspdf plot.eps +okular plot.pdf diff --git a/ethylene_cc-pvdz/pes_s2.dat b/ethylene_cc-pvdz/pes_s2.dat index 49298a5..36d43de 100644 --- a/ethylene_cc-pvdz/pes_s2.dat +++ b/ethylene_cc-pvdz/pes_s2.dat @@ -2,4 +2,14 @@ 1.6 -77.31953422 1.7 -77.55928894 1.8 -77.73711723 -1.9 -77.86740054 +1.9 -77.86740056 +2.0 -77.96112213 +2.1 -78.02682060 +2.2 -78.07101949 +2.3 -78.09872198 +2.4 -78.11389136 +2.5 -78.11962835 +2.52053 -78.11987080 +2.6 -78.11836704 +2.7 -78.11199606 +2.8 -78.10195783