From ff92d40d15b0f3b50b013a9163355cff9404886d Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Wed, 10 Jun 2020 22:46:47 +0200 Subject: [PATCH] Done with results --- BSEdyn.bib | 36 +- BSEdyn.tex | 19 +- Data/N2_VDZ_full.out | 868 ++++ Data/N2_VQZ_full.out | 4985 ++++++++++++++++++++ Data/N2_VTZ_full.out | 1815 +++++++ Data/N2_aVDZ_full.out | 1298 +++++ Data/N2_aVQZ_full.out | 10139 ++++++++++++++++++++++++++++++++++++++++ Data/N2_aVTZ_full.out | 3428 ++++++++++++++ 8 files changed, 22560 insertions(+), 28 deletions(-) create mode 100644 Data/N2_VDZ_full.out create mode 100644 Data/N2_VQZ_full.out create mode 100644 Data/N2_VTZ_full.out create mode 100644 Data/N2_aVDZ_full.out create mode 100644 Data/N2_aVQZ_full.out create mode 100644 Data/N2_aVTZ_full.out diff --git a/BSEdyn.bib b/BSEdyn.bib index b3fde2f..d2692c2 100644 --- a/BSEdyn.bib +++ b/BSEdyn.bib @@ -1,13 +1,28 @@ %% This BibTeX bibliography file was created using BibDesk. %% http://bibdesk.sourceforge.net/ -%% Created for Pierre-Francois Loos at 2020-06-10 12:38:29 +0200 +%% Created for Pierre-Francois Loos at 2020-06-10 22:40:48 +0200 %% Saved with string encoding Unicode (UTF-8) +@article{Christiansen_1995a, + Author = {Ove Christiansen and Henrik Koch and Poul J{\o}rgensen}, + Date-Added = {2020-06-10 22:40:39 +0200}, + Date-Modified = {2020-06-10 22:40:43 +0200}, + Doi = {http://dx.doi.org/10.1016/0009-2614(95)00841-Q}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Pages = {409--418}, + Title = {The Second-Order Approximate Coupled Cluster Singles and Doubles Model CC2}, + Url = {http://www.sciencedirect.com/science/article/pii/000926149500841Q}, + Volume = {243}, + Year = {1995}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/000926149500841Q}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(95)00841-Q}} + @article{Wambach_1988, Author = {J. Wambach}, Date-Added = {2020-06-06 09:01:23 +0200}, @@ -627,10 +642,10 @@ Volume = {63}, Year = {2012}} -@article{Christiansen_1995, +@article{Christiansen_1995b, Author = {Christiansen, Ove and Koch, Henrik and J{\o}rgensen, Poul}, Date-Added = {2020-05-18 21:40:28 +0200}, - Date-Modified = {2020-05-18 21:40:28 +0200}, + Date-Modified = {2020-06-10 22:40:47 +0200}, Doi = {http://dx.doi.org/10.1063/1.470315}, Journal = {J. Chem. Phys.}, Number = {17}, @@ -4227,21 +4242,6 @@ Bdsk-Url-1 = {https://doi.org/10.1063/1.461491}, Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.461491}} -@article{Christiansen_1995b, - Author = {Christiansen, Ove and Koch, Henrik and J{\o}rgensen, Poul}, - Date-Added = {2020-01-01 21:36:51 +0100}, - Date-Modified = {2020-01-01 21:36:51 +0100}, - Doi = {http://dx.doi.org/10.1063/1.470315}, - Journal = {J. Chem. Phys.}, - Number = {17}, - Pages = {7429-7441}, - Title = {Response Functions in the CC3 Iterative Triple Excitation Model}, - Url = {http://scitation.aip.org/content/aip/journal/jcp/103/17/10.1063/1.470315}, - Volume = {103}, - Year = {1995}, - Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/103/17/10.1063/1.470315}, - Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.470315}} - @article{Christiansen_1998, Author = {Christiansen, Ove and Stanton, John F. and Gauss, J\"urgen}, Date-Added = {2020-01-01 21:36:51 +0100}, diff --git a/BSEdyn.tex b/BSEdyn.tex index f832eae..5f76063 100644 --- a/BSEdyn.tex +++ b/BSEdyn.tex @@ -716,7 +716,7 @@ Further details about our implementation of {\GOWO} can be found in Refs.~\onlin As one-electron basis sets, we employ the augmented Dunning family (aug-cc-pVXZ) defined with cartesian Gaussian functions. Finally, the infinitesimal $\eta$ is set to $100$ meV for all calculations. -For comparison purposes, we employ the theoretical best estimates (TBEs) and geometries of Refs.~\onlinecite{Loos_2018a,Loos_2019,Loos_2020b} from which CIS(D), \cite{Head-Gordon_1994,Head-Gordon_1995} ADC(2), \cite{Trofimov_1997,Dreuw_2015} CC2 \cite{Christiansen_1995}, and CCSD \cite{Purvis_1982} excitation energies are also extracted. +For comparison purposes, we employ the theoretical best estimates (TBEs) and geometries of Refs.~\onlinecite{Loos_2018a,Loos_2019,Loos_2020b} from which CIS(D), \cite{Head-Gordon_1994,Head-Gordon_1995} ADC(2), \cite{Trofimov_1997,Dreuw_2015} CC2, \cite{Christiansen_1995a} CCSD, \cite{Purvis_1982} and CC3 \cite{Christiansen_1995b} excitation energies are also extracted. All the static and dynamic BSE calculations have been performed with the software \texttt{QuAcK}, \cite{QuAcK} freely available on \texttt{github}, where the present perturbative correction has been implemented. %%%%%%%%%%%%%%%%%%%%%%%% @@ -749,10 +749,10 @@ All the static and dynamic BSE calculations have been performed with the softwar $^1\Sigma_u^+$(R) & Ryd. & 22.88\fnm[1] & -0.15 & -0.21 & 19.03 & -0.08 & -0.06 & 16.78 & -0.06 & -0.07 \\ $^1\Pi_u$(R) & Ryd. & 23.62\fnm[1] & -0.11 & -0.10 & 19.15 & -0.11 & -0.13 & 16.93 & -0.09 & -0.09 \\ \\ - $^3\Sigma_u^+(\pi \ra \pis)$ & Val. & 7.39 & -0.48 & -0.63\fnm[2] & 7.46 & -0.59 & -0.56\fnm[2] & 7.59 & -0.62 & \\ - $^3\Pi_g(n \ra \pis)$ & Val. & 8.07 & -0.42 & -0.44 & 8.14 & -0.52 & -0.50 & 8.24 & -0.54 & \\ - $^3\Delta_u(\pi \ra \pis)$ & Val. & 8.56 & -0.41 & -0.46\fnm[2] & 8.52 & -0.52 & -0.50 & 8.62 & -0.55 & \\ - $^3\Sigma_u^-(\pi \ra \pis)$ & Val. & 9.70 & -0.33 & -0.34 & 9.61 & -0.42 & -0.40 & 9.69 & -0.44 & \\ + $^3\Sigma_u^+(\pi \ra \pis)$ & Val. & 7.39 & -0.48 & -0.63 & 7.46 & -0.59 & -0.56 & 7.59 & -0.62 & -0.60 \\ + $^3\Pi_g(n \ra \pis)$ & Val. & 8.07 & -0.42 & -0.44 & 8.14 & -0.52 & -0.50 & 8.24 & -0.54 & -0.51 \\ + $^3\Delta_u(\pi \ra \pis)$ & Val. & 8.56 & -0.41 & -0.46 & 8.52 & -0.52 & -0.50 & 8.62 & -0.55 & -0.51 \\ + $^3\Sigma_u^-(\pi \ra \pis)$ & Val. & 9.70 & -0.33 & -0.34 & 9.61 & -0.42 & -0.40 & 9.69 & -0.44 & -0.44 \\ \hline \\ & & \mc{3}{c}{aug-cc-pVDZ ($\Eg^{\GW} = 19.49$ eV)} @@ -771,14 +771,13 @@ All the static and dynamic BSE calculations have been performed with the softwar $^1\Sigma_u^+$ & Ryd. & 13.80 & -0.08 & -0.08 & 13.98 & -0.07 & -0.08 & 14.08 & -0.06 & -0.06 \\ $^1\Pi_u$ & Ryd. & 14.22 & -0.04 & -0.03 & 14.24 & -0.03 & -0.03 & 14.26 & -0.03 & -0.02 \\ \\ - $^3\Sigma_u^+(\pi \ra \pis)$ & Val. & 7.75 & -0.63 & -1.32\fnm[2] & 8.02 & -0.64 & -0.60 & 8.12 & -0.64 & \\ - $^3\Pi_g(n \ra \pis)$ & Val. & 8.42 & -0.54 & -0.53 & 8.66 & -0.56 & -0.79\fnm[2] & 8.75 & -0.56 & \\ - $^3\Delta_u(\pi \ra \pis)$ & Val. & 8.86 & -0.54 & -0.55 & 9.04 & -0.56 & -0.59 & 9.14 & -0.56 & \\ - $^3\Sigma_u^-(\pi \ra \pis)$ & Val. & 9.95 & -0.44 & -0.45 & 10.11 & -0.45 & -0.45 & 10.20 & -0.45 & \\ + $^3\Sigma_u^+(\pi \ra \pis)$ & Val. & 7.75 & -0.63 & -1.32 & 8.02 & -0.64 & -0.60 & 8.12 & -0.64 & -0.66 \\ + $^3\Pi_g(n \ra \pis)$ & Val. & 8.42 & -0.54 & -0.53 & 8.66 & -0.56 & -0.79 & 8.75 & -0.56 & -0.50 \\ + $^3\Delta_u(\pi \ra \pis)$ & Val. & 8.86 & -0.54 & -0.55 & 9.04 & -0.56 & -0.59 & 9.14 & -0.56 & -0.60 \\ + $^3\Sigma_u^-(\pi \ra \pis)$ & Val. & 9.95 & -0.44 & -0.45 & 10.11 & -0.45 & -0.45 & 10.20 & -0.45 & -0.45 \\ \end{tabular} \end{ruledtabular} \fnt[1]{Excitation energy larger than the fundamental gap.} - \fnt[2]{Renormalization factor greater than $1.100$.} \end{table*} \end{squeezetable} diff --git a/Data/N2_VDZ_full.out b/Data/N2_VDZ_full.out new file mode 100644 index 0000000..65e8afc --- /dev/null +++ b/Data/N2_VDZ_full.out @@ -0,0 +1,868 @@ + + ****************************************************************************************** + * QuAcK QuAcK QuAcK * + * __ __ __ __ __ __ __ __ __ * + * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * + * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * + *|--------------------------------------------------------------------------------------|* + ****************************************************************************************** + + ---------------------- + Number of atoms 2 + ---------------------- + + ---------------------- +Number of spin-up electron 7 +Number of spin-down electron 7 + Total number of electron 14 + ---------------------- + + ---------------------- +Number of core electron 0 +Number of Rydberg electron 0 + ---------------------- + + ------------------ + Molecular geometry + ------------------ + Atom n. 1 + Z = 7.0000000000 + Atom coordinates: 0.0000000000 0.0000000000 -1.0400863200 + Atom n. 2 + Z = 7.0000000000 + Atom coordinates: 0.0000000000 0.0000000000 1.0400863200 + + ------------------ + Nuclear repulsion energy = 23.5557371815 + ------------------ + + Gaussian basis set + ------------------ + Atom n. 1 + number of shells 6 + ------------------ + s-type shell with K = 9 + Exponents Contraction + 9046.0000000000 0.0007000000 + 1357.0000000000 0.0053890000 + 309.3000000000 0.0274060000 + 87.7300000000 0.1032070000 + 28.5600000000 0.2787230000 + 10.2100000000 0.4485400000 + 3.8380000000 0.2782380000 + 0.7466000000 0.0154400000 + 0.2248000000 -0.0028640000 + s-type shell with K = 9 + Exponents Contraction + 9046.0000000000 -0.0001530000 + 1357.0000000000 -0.0012080000 + 309.3000000000 -0.0059920000 + 87.7300000000 -0.0245440000 + 28.5600000000 -0.0674590000 + 10.2100000000 -0.1580780000 + 3.8380000000 -0.1218310000 + 0.7466000000 0.5490030000 + 0.2248000000 0.5788150000 + s-type shell with K = 1 + Exponents Contraction + 0.2248000000 1.0000000000 + p-type shell with K = 4 + Exponents Contraction + 13.5500000000 0.0399190000 + 2.9170000000 0.2171690000 + 0.7973000000 0.5103190000 + 0.2185000000 0.4622140000 + p-type shell with K = 1 + Exponents Contraction + 0.2185000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.8170000000 1.0000000000 + ------------------ + Atom n. 2 + number of shells 6 + ------------------ + s-type shell with K = 9 + Exponents Contraction + 9046.0000000000 0.0007000000 + 1357.0000000000 0.0053890000 + 309.3000000000 0.0274060000 + 87.7300000000 0.1032070000 + 28.5600000000 0.2787230000 + 10.2100000000 0.4485400000 + 3.8380000000 0.2782380000 + 0.7466000000 0.0154400000 + 0.2248000000 -0.0028640000 + s-type shell with K = 9 + Exponents Contraction + 9046.0000000000 -0.0001530000 + 1357.0000000000 -0.0012080000 + 309.3000000000 -0.0059920000 + 87.7300000000 -0.0245440000 + 28.5600000000 -0.0674590000 + 10.2100000000 -0.1580780000 + 3.8380000000 -0.1218310000 + 0.7466000000 0.5490030000 + 0.2248000000 0.5788150000 + s-type shell with K = 1 + Exponents Contraction + 0.2248000000 1.0000000000 + p-type shell with K = 4 + Exponents Contraction + 13.5500000000 0.0399190000 + 2.9170000000 0.2171690000 + 0.7973000000 0.5103190000 + 0.2185000000 0.4622140000 + p-type shell with K = 1 + Exponents Contraction + 0.2185000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.8170000000 1.0000000000 + ------------------ + Number of shells 12 + ------------------ + + ------------------ + Number of basis functions 30 + ------------------ + + + Nuclear Coordinates (Angstrom) + ------------------------------ + +----------------------------------------------------------------------- + Center Atomic Element Coordinates (Angstroms) + Number X Y Z +----------------------------------------------------------------------- + 1 7 N 0.000000 0.000000 -0.550390 + 2 7 N 0.000000 0.000000 0.550390 +----------------------------------------------------------------------- + + +Nuclear repulsion : +23.555735477 + + Atomic Basis set + ---------------- + +----------------------------------------------------------------------- + # Angular Coordinates (Bohr) Exponents Coefficients + Momentum X Y Z +----------------------------------------------------------------------- + 1-3 S 0.0000 0.0000 -1.0401 9.04600000e+03 7.00000000e-04 + 1.35700000e+03 5.38900000e-03 + 3.09300000e+02 2.74060000e-02 + 8.77300000e+01 1.03207000e-01 + 2.85600000e+01 2.78723000e-01 + 1.02100000e+01 4.48540000e-01 + 3.83800000e+00 2.78238000e-01 + 7.46600000e-01 1.54400000e-02 + + 9.04600000e+03 -1.53000000e-04 + 1.35700000e+03 -1.20800000e-03 + 3.09300000e+02 -5.99200000e-03 + 8.77300000e+01 -2.45440000e-02 + 2.85600000e+01 -6.74590000e-02 + 1.02100000e+01 -1.58078000e-01 + 3.83800000e+00 -1.21831000e-01 + 7.46600000e-01 5.49003000e-01 + + 2.24800000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 4-9 P 0.0000 0.0000 -1.0401 1.35500000e+01 3.99190000e-02 + 2.91700000e+00 2.17169000e-01 + 7.97300000e-01 5.10319000e-01 + + 2.18500000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 10-15 D 0.0000 0.0000 -1.0401 8.17000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 16-18 S 0.0000 0.0000 1.0401 9.04600000e+03 7.00000000e-04 + 1.35700000e+03 5.38900000e-03 + 3.09300000e+02 2.74060000e-02 + 8.77300000e+01 1.03207000e-01 + 2.85600000e+01 2.78723000e-01 + 1.02100000e+01 4.48540000e-01 + 3.83800000e+00 2.78238000e-01 + 7.46600000e-01 1.54400000e-02 + + 9.04600000e+03 -1.53000000e-04 + 1.35700000e+03 -1.20800000e-03 + 3.09300000e+02 -5.99200000e-03 + 8.77300000e+01 -2.45440000e-02 + 2.85600000e+01 -6.74590000e-02 + 1.02100000e+01 -1.58078000e-01 + 3.83800000e+00 -1.21831000e-01 + 7.46600000e-01 5.49003000e-01 + + 2.24800000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 19-24 P 0.0000 0.0000 1.0401 1.35500000e+01 3.99190000e-02 + 2.91700000e+00 2.17169000e-01 + 7.97300000e-01 5.10319000e-01 + + 2.18500000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 25-30 D 0.0000 0.0000 1.0401 8.17000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + +78 significant shell pairs computed in 0.019713 seconds +1 +2 +3 +6 +9 +15 +16 +17 +18 +21 +24 +Computed ERIs in 0.370759 seconds + Scaling integrals by 1.0000000000000000 + + Total CPU time for reading integrals = 0.039 seconds + + + ************************************************ + | Restricted Hartree-Fock calculation | + ************************************************ + + + ---------------------------------------------------- + | RHF calculation | + ---------------------------------------------------- + | # | HF energy | Conv | HL Gap | + ---------------------------------------------------- + | 1 | -92.9023687019 | 0.751668 | 0.092337 | + | 2 | -113.5375776319 | 0.632986 | 0.372557 | + | 3 | -109.8782984201 | 0.145746 | 0.797569 | + | 4 | -108.9939130391 | 0.016308 | 0.781968 | + | 5 | -108.9241494992 | 0.005439 | 0.779760 | + | 6 | -108.9576836562 | 0.000887 | 0.780725 | + | 7 | -108.9547815621 | 0.000082 | 0.780709 | + | 8 | -108.9542669148 | 0.000012 | 0.780703 | + | 9 | -108.9542870831 | 0.000001 | 0.780703 | + | 10 | -108.9542868224 | 0.000000 | 0.780703 | + ---------------------------------------------------- + + ----------------------------------------- + Summary + ----------------------------------------- + One-electron energy = -194.1005645596 + Kinetic energy = 108.6366323055 + Potential energy = -302.7371968651 + ----------------------------------------- + Two-electron energy = 61.5905405556 + Coulomb energy = 74.6904696594 + Exchange energy = -13.0999291037 + ----------------------------------------- + Electronic energy = -132.5100240039 + Nuclear repulsion = 23.5557371815 + Hartree-Fock energy = -108.9542868224 + ----------------------------------------- + HF HOMO energy (eV) = -16.522192 + HF LUMO energy (eV) = 4.721827 + HF HOMO-LUMO gap (eV) = 21.244019 + ----------------------------------------- + + --------------------------------------- + MO coefficients + --------------------------------------- + 1 2 3 4 5 + 1 0.70707804 -0.70783246 -0.00841069 -0.00257335 0.01194991 + 2 0.00291526 -0.00352259 0.66149843 -0.65339182 -0.19775491 + 3 -0.00014386 0.00181528 0.18930499 -0.43593105 -0.34111100 + 4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 6 0.00214555 -0.00310059 0.31990467 0.31933405 0.66944746 + 7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 9 -0.00044019 0.00051728 0.03578907 0.10943578 0.21229529 + 10 -0.00139982 0.00122397 -0.01036163 -0.00397856 -0.00533091 + 11 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 + 12 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0.00000000 0.08057031 + 11 12 13 14 15 + 1 -0.28566531 0.00000000 0.00000000 0.31500449 0.00000000 + 2 -1.09754018 0.00000000 0.00000000 1.38047691 0.00000000 + 3 0.47151176 0.00000000 0.00000000 -1.06255116 0.00000000 + 4 0.00000000 -0.81752972 0.48206100 0.00000000 -0.93095063 + 5 0.00000000 -0.48206100 -0.81752972 0.00000000 -0.54894073 + 6 -0.48767162 0.00000000 0.00000000 -0.61885137 0.00000000 + 7 0.00000000 0.53409614 -0.31493279 0.00000000 0.99527022 + 8 0.00000000 0.31493279 0.53409614 0.00000000 0.58686717 + 9 0.83409007 0.00000000 0.00000000 0.48018006 0.00000000 + 10 -0.07539252 0.00000000 0.00000000 0.16667999 0.00000000 + 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 12 0.00000000 -0.08907732 0.05252494 0.00000000 0.05820003 + 13 -0.07539252 0.00000000 0.00000000 0.16667998 0.00000000 + 14 0.00000000 -0.05252494 -0.08907732 0.00000000 0.03431800 + 15 -0.18349916 0.00000000 0.00000000 0.17270357 0.00000000 + 16 -0.28566531 0.00000000 0.00000000 0.31500449 0.00000000 + 17 -1.09754018 0.00000000 0.00000000 1.38047691 0.00000000 + 18 0.47151176 0.00000000 0.00000000 -1.06255116 0.00000000 + 19 0.00000000 -0.81752972 0.48206100 0.00000000 0.93095063 + 20 0.00000000 -0.48206100 -0.81752972 0.00000000 0.54894073 + 21 0.48767162 0.00000000 0.00000000 0.61885137 0.00000000 + 22 0.00000000 0.53409614 -0.31493279 0.00000000 -0.99527022 + 23 0.00000000 0.31493279 0.53409614 0.00000000 -0.58686717 + 24 -0.83409007 0.00000000 0.00000000 -0.48018006 0.00000000 + 25 -0.07539252 0.00000000 0.00000000 0.16667999 0.00000000 + 26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 27 0.00000000 0.08907732 -0.05252494 0.00000000 0.05820003 + 28 -0.07539252 0.00000000 0.00000000 0.16667998 0.00000000 + 29 0.00000000 0.05252494 0.08907732 0.00000000 0.03431800 + 30 -0.18349916 0.00000000 0.00000000 0.17270357 0.00000000 + 16 17 18 19 20 + 1 0.00000000 -0.23192981 -0.66256502 -0.00000000 0.00000000 + 2 0.00000000 -0.64087885 -2.70680406 -0.00000000 0.00000000 + 3 0.00000000 1.73645820 6.59929609 0.00000000 -0.00000000 + 4 0.54894073 0.00000000 0.00000000 0.00000000 0.00000000 + 5 -0.93095063 0.00000000 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.99914185 -0.42170596 0.00000000 -0.00000000 + 7 -0.58686717 0.00000000 0.00000000 0.00000000 0.00000000 + 8 0.99527022 0.00000000 0.00000000 0.00000000 0.00000000 + 9 0.00000000 0.23876574 2.92844761 -0.00000000 0.00000000 + 10 0.00000000 -0.02023846 -0.27461449 0.00299460 -0.56595225 + 11 0.00000000 -0.00000000 0.00000000 0.65350537 0.00345787 + 12 -0.03431800 0.00000000 0.00000000 0.00000000 0.00000000 + 13 0.00000000 -0.02023846 -0.27461449 -0.00299460 0.56595225 + 14 0.05820003 0.00000000 0.00000000 0.00000000 0.00000000 + 15 0.00000000 -0.37292891 0.02144186 -0.00000000 0.00000000 + 16 0.00000000 0.23192981 0.66256502 -0.00000000 0.00000000 + 17 0.00000000 0.64087885 2.70680406 -0.00000000 0.00000000 + 18 0.00000000 -1.73645820 -6.59929609 0.00000000 -0.00000000 + 19 -0.54894073 0.00000000 0.00000000 0.00000000 0.00000000 + 20 0.93095063 0.00000000 0.00000000 0.00000000 0.00000000 + 21 0.00000000 0.99914185 -0.42170596 -0.00000000 0.00000000 + 22 0.58686717 0.00000000 0.00000000 0.00000000 0.00000000 + 23 -0.99527022 0.00000000 0.00000000 0.00000000 0.00000000 + 24 0.00000000 0.23876574 2.92844761 0.00000000 -0.00000000 + 25 0.00000000 0.02023846 0.27461449 0.00299460 -0.56595225 + 26 0.00000000 0.00000000 0.00000000 0.65350537 0.00345787 + 27 -0.03431800 0.00000000 0.00000000 0.00000000 0.00000000 + 28 0.00000000 0.02023846 0.27461449 -0.00299460 0.56595225 + 29 0.05820003 0.00000000 0.00000000 0.00000000 0.00000000 + 30 0.00000000 0.37292891 -0.02144186 -0.00000000 0.00000000 + 21 22 23 24 25 + 1 0.00000000 0.00000000 0.00000000 0.00000000 -0.29232950 + 2 0.00000000 0.00000000 0.00000000 0.00000000 -0.72408264 + 3 0.00000000 0.00000000 -0.00000000 -0.00000000 0.54209863 + 4 0.21585416 0.36606382 0.00000000 0.00000000 0.00000000 + 5 -0.36606383 0.21585416 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.51476667 + 7 -0.03473362 -0.05890423 0.00000000 0.00000000 0.00000000 + 8 0.05890423 -0.03473362 0.00000000 0.00000000 0.00000000 + 9 0.00000000 0.00000000 0.00000000 0.00000000 0.55499870 + 10 0.00000000 0.00000000 -0.00033974 -0.67246481 -0.66089162 + 11 0.00000000 0.00000000 -0.77649548 0.00039230 0.00000000 + 12 -0.30240614 -0.51284603 0.00000000 0.00000000 0.00000000 + 13 0.00000000 0.00000000 0.00033974 0.67246481 -0.66089162 + 14 0.51284603 -0.30240614 0.00000000 0.00000000 0.00000000 + 15 0.00000000 0.00000000 0.00000000 0.00000000 0.56476632 + 16 0.00000000 0.00000000 -0.00000000 0.00000000 -0.29232950 + 17 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.72408264 + 18 0.00000000 0.00000000 0.00000000 0.00000000 0.54209863 + 19 0.21585416 0.36606382 0.00000000 0.00000000 0.00000000 + 20 -0.36606383 0.21585416 0.00000000 0.00000000 0.00000000 + 21 0.00000000 0.00000000 -0.00000000 -0.00000000 0.51476667 + 22 -0.03473362 -0.05890423 0.00000000 0.00000000 0.00000000 + 23 0.05890423 -0.03473362 0.00000000 0.00000000 0.00000000 + 24 0.00000000 0.00000000 0.00000000 0.00000000 -0.55499870 + 25 0.00000000 0.00000000 0.00033974 0.67246481 -0.66089162 + 26 0.00000000 0.00000000 0.77649548 -0.00039230 0.00000000 + 27 0.30240614 0.51284603 0.00000000 0.00000000 0.00000000 + 28 0.00000000 0.00000000 -0.00033974 -0.67246481 -0.66089162 + 29 -0.51284603 0.30240614 0.00000000 0.00000000 0.00000000 + 30 0.00000000 0.00000000 -0.00000000 -0.00000000 0.56476632 + 26 27 28 29 30 + 1 0.00000000 0.00000000 0.18039697 -0.33324342 0.12376861 + 2 0.00000000 0.00000000 0.79728793 -2.55988606 -1.06703607 + 3 0.00000000 0.00000000 2.86862874 -0.83568099 -4.00164285 + 4 -0.17911893 -0.30377574 0.00000000 0.00000000 0.00000000 + 5 0.30377574 -0.17911893 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.00000000 1.64415893 -0.19800783 0.58741856 + 7 -0.23458913 -0.39785013 0.00000000 0.00000000 0.00000000 + 8 0.39785013 -0.23458913 0.00000000 0.00000000 0.00000000 + 9 0.00000000 0.00000000 1.53516229 0.04688684 -1.24259112 + 10 0.00000000 0.00000000 -0.48533199 0.82415548 1.11774234 + 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 12 -0.55888992 -0.94784625 0.00000000 0.00000000 0.00000000 + 13 0.00000000 0.00000000 -0.48533199 0.82415548 1.11774234 + 14 0.94784625 -0.55888992 0.00000000 0.00000000 0.00000000 + 15 0.00000000 0.00000000 1.33599550 1.08886792 1.21077588 + 16 0.00000000 0.00000000 -0.18039697 -0.33324342 -0.12376861 + 17 0.00000000 0.00000000 -0.79728793 -2.55988606 1.06703607 + 18 0.00000000 0.00000000 -2.86862874 -0.83568099 4.00164285 + 19 0.17911893 0.30377574 0.00000000 0.00000000 0.00000000 + 20 -0.30377574 0.17911893 0.00000000 0.00000000 0.00000000 + 21 0.00000000 0.00000000 1.64415893 0.19800783 0.58741856 + 22 0.23458913 0.39785013 0.00000000 0.00000000 0.00000000 + 23 -0.39785013 0.23458913 0.00000000 0.00000000 0.00000000 + 24 0.00000000 0.00000000 1.53516229 -0.04688684 -1.24259112 + 25 0.00000000 0.00000000 0.48533199 0.82415548 -1.11774234 + 26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 27 -0.55888992 -0.94784625 0.00000000 0.00000000 0.00000000 + 28 0.00000000 0.00000000 0.48533199 0.82415548 -1.11774234 + 29 0.94784625 -0.55888992 0.00000000 0.00000000 0.00000000 + 30 0.00000000 0.00000000 -1.33599550 1.08886792 -1.21077588 + + --------------------------------------- + MO energies + --------------------------------------- + 1 + 1 -15.68864992 + 2 -15.68528219 + 3 -1.46925264 + 4 -0.77563124 + 5 -0.62656726 + 6 -0.60717937 + 7 -0.60717937 + 8 0.17352394 + 9 0.17352394 + 10 0.59202179 + 11 0.80495810 + 12 0.87268478 + 13 0.87268478 + 14 0.88131871 + 15 1.04987849 + 16 1.04987849 + 17 1.10180649 + 18 1.57653120 + 19 1.75814979 + 20 1.75814979 + 21 1.87841174 + 22 1.87841174 + 23 2.29649099 + 24 2.29649099 + 25 2.79256976 + 26 2.99248065 + 27 2.99248065 + 28 3.26575127 + 29 3.86381516 + 30 4.19893471 + + Total CPU time for RHF = 0.012 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 0.067 seconds + + + ************************************************ + | One-shot G0W0 calculation | + ************************************************ + + + + + + *** Quasiparticle energies obtained by linearization *** + + + ------------------------------------------------------------- + | RPA@G0W0 calculation: singlet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.780703 | 21.244019 | + | 2 | 0.829354 | 22.567864 | + | 3 | 0.829354 | 22.567864 | + | 4 | 0.856859 | 23.316325 | + | 5 | 0.856859 | 23.316325 | + | 6 | 1.050880 | 28.595888 | + | 7 | 1.050880 | 28.595888 | + | 8 | 1.053823 | 28.675997 | + | 9 | 1.220176 | 33.202684 | + | 10 | 1.220176 | 33.202684 | + | 11 | 1.260993 | 34.313369 | + | 12 | 1.395525 | 37.974173 | + | 13 | 1.455150 | 39.596653 | + | 14 | 1.455150 | 39.596653 | + | 15 | 1.477753 | 40.211720 | + | 16 | 1.479864 | 40.269155 | + | 17 | 1.499637 | 40.807203 | + | 18 | 1.499637 | 40.807203 | + | 19 | 1.512066 | 41.145399 | + | 20 | 1.512066 | 41.145399 | + | 21 | 1.533032 | 41.715923 | + | 22 | 1.533032 | 41.715923 | + | 23 | 1.540971 | 41.931959 | + | 24 | 1.603637 | 43.637179 | + | 25 | 1.657058 | 45.090841 | + | 26 | 1.657968 | 45.115606 | + | 27 | 1.657968 | 45.115606 | + | 28 | 1.676997 | 45.633421 | + | 29 | 1.676997 | 45.633421 | + | 30 | 1.680402 | 45.726066 | + | 31 | 1.686442 | 45.890432 | + | 32 | 1.686442 | 45.890432 | + ------------------------------------------------------------- + + ------------------------------------------------------------------------------- + One-shot G0W0 calculation + ------------------------------------------------------------------------------- + | # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) | + ------------------------------------------------------------------------------- + | 1 | -426.909909 | 12.088230 | 0.841496 | -416.737712 | + | 2 | -426.818268 | 12.065369 | 0.842134 | -416.657612 | + | 3 | -39.980401 | 4.625240 | 0.751478 | -36.504633 | + | 4 | -21.106001 | 1.741852 | 0.920991 | -19.501771 | + | 5 | -17.049763 | 1.230381 | 0.939935 | -15.893285 | + | 6 | -16.522192 | -0.202233 | 0.953551 | -16.715032 | + | 7 | -16.522192 | -0.202233 | 0.953551 | -16.715032 | + | 8 | 4.721827 | -0.752946 | 0.960595 | 3.998550 | + | 9 | 4.721827 | -0.752946 | 0.960595 | 3.998550 | + | 10 | 16.109733 | -0.780709 | 0.978755 | 15.345610 | + | 11 | 21.904026 | -0.695009 | 0.981060 | 21.222181 | + | 12 | 23.746962 | -1.675293 | 0.957995 | 22.142041 | + | 13 | 23.746962 | -1.675293 | 0.957995 | 22.142041 | + | 14 | 23.981904 | -1.514886 | 0.955014 | 22.535166 | + | 15 | 28.568649 | -2.521295 | 0.927998 | 26.228893 | + | 16 | 28.568649 | -2.521295 | 0.927998 | 26.228893 | + | 17 | 29.981682 | -2.464786 | 0.892186 | 27.782634 | + | 18 | 42.899599 | -2.738701 | 0.817905 | 40.659601 | + | 19 | 47.841693 | -2.197941 | 0.823329 | 46.032064 | + | 20 | 47.841693 | -2.197941 | 0.823329 | 46.032064 | + | 21 | 51.114187 | -2.318611 | 0.482881 | 49.994574 | + | 22 | 51.114187 | -2.318611 | 0.482881 | 49.994574 | + | 23 | 62.490703 | -3.703309 | 0.808085 | 59.498114 | + | 24 | 62.490703 | -3.703309 | 0.808085 | 59.498114 | + | 25 | 75.989694 | -3.929923 | 0.146535 | 75.413823 | + | 26 | 81.429546 | 4.672079 | 0.163248 | 82.192254 | + | 27 | 81.429546 | 4.672078 | 0.163248 | 82.192254 | + | 28 | 88.865618 | -4.139694 | 0.300321 | 87.622383 | + | 29 | 105.139766 | 1.523578 | 0.197558 | 105.440761 | + | 30 | 114.258833 | -1.719390 | 0.693266 | 113.066839 | + ------------------------------------------------------------------------------- + G0W0 HOMO energy (eV): -16.715032 + G0W0 LUMO energy (eV): 3.998550 + G0W0 HOMO-LUMO gap (eV): 20.713582 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + Tr@RPA@G0W0 correlation energy (singlet) = -0.3415408493 + Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000 + Tr@RPA@G0W0 correlation energy = -0.3415408493 + Tr@RPA@G0W0 total energy = -109.2958276717 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + | BSE calculation: singlet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.356551 | 9.702248 | + | 2 | 0.363903 | 9.902314 | + | 3 | 0.363903 | 9.902314 | + | 4 | 0.380974 | 10.366825 | + | 5 | 0.380974 | 10.366825 | + | 6 | 0.551255 | 15.000400 | + | 7 | 0.551255 | 15.000400 | + | 8 | 0.575955 | 15.672547 | + | 9 | 0.840745 | 22.877840 | + | 10 | 0.867993 | 23.619291 | + | 11 | 0.867993 | 23.619291 | + | 12 | 0.975362 | 26.540952 | + | 13 | 1.027254 | 27.952993 | + | 14 | 1.032271 | 28.089511 | + | 15 | 1.032271 | 28.089511 | + | 16 | 1.047879 | 28.514247 | + | 17 | 1.047879 | 28.514247 | + | 18 | 1.052417 | 28.637721 | + | 19 | 1.056235 | 28.741625 | + | 20 | 1.056235 | 28.741625 | + | 21 | 1.090049 | 29.661742 | + | 22 | 1.090673 | 29.678731 | + | 23 | 1.090673 | 29.678732 | + | 24 | 1.107044 | 30.124212 | + | 25 | 1.107044 | 30.124212 | + | 26 | 1.149541 | 31.280610 | + | 27 | 1.161798 | 31.614143 | + | 28 | 1.161798 | 31.614143 | + | 29 | 1.204631 | 32.779683 | + | 30 | 1.204631 | 32.779683 | + | 31 | 1.209388 | 32.909131 | + | 32 | 1.211874 | 32.976783 | + ------------------------------------------------------------- + + + -------------------------------- + Excitation n. 1: 9.702248 eV + -------------------------------- + 6 -> 9 = -0.498621 + 7 -> 8 = -0.498621 + + -------------------------------- + Excitation n. 2: 9.902314 eV + -------------------------------- + 5 -> 8 = 0.704354 + + -------------------------------- + Excitation n. 3: 9.902314 eV + -------------------------------- + 5 -> 9 = 0.704354 + + -------------------------------- + Excitation n. 4: 10.366825 eV + -------------------------------- + 6 -> 8 = -0.461600 + 6 -> 9 = -0.189201 + 7 -> 8 = 0.189201 + 7 -> 9 = -0.461600 + + -------------------------------- + Excitation n. 5: 10.366825 eV + -------------------------------- + 6 -> 8 = 0.189201 + 6 -> 9 = -0.461600 + 7 -> 8 = 0.461600 + 7 -> 9 = 0.189201 + + -------------------------------- + Excitation n. 6: 15.000400 eV + -------------------------------- + 4 -> 8 = -0.706179 + + -------------------------------- + Excitation n. 7: 15.000400 eV + -------------------------------- + 4 -> 9 = -0.706179 + + -------------------------------- + Excitation n. 8: 15.672547 eV + -------------------------------- + 5 -> 17 = 0.108913 + 6 -> 8 = 0.502272 + 7 -> 9 = -0.502272 + 6 <- 8 = -0.110890 + 7 <- 9 = 0.110890 + + -------------------------------- + Excitation n. 9: 22.877840 eV + -------------------------------- + 5 -> 10 = -0.701277 + + -------------------------------- + Excitation n. 10: 23.619291 eV + -------------------------------- + 7 -> 10 = -0.702058 + + --------------------------------------------------------------------------------------------------- + First-order dynamical correction to static Bethe-Salpeter excitation energies + --------------------------------------------------------------------------------------------------- + BSE neutral excitation must be lower than the GW gap = 20.713582 eV + --------------------------------------------------------------------------------------------------- + # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) + --------------------------------------------------------------------------------------------------- + 1 9.702248 9.363709 -0.338538 1.024827 + 2 9.902314 9.593991 -0.308323 1.033687 + 3 9.902314 9.593991 -0.308323 1.033687 + 4 10.366825 10.058850 -0.307975 1.019543 + 5 10.366825 10.058850 -0.307975 1.019543 + 6 15.000400 14.788712 -0.211687 1.051743 + 7 15.000400 14.788712 -0.211687 1.051743 + 8 15.672547 15.555885 -0.116662 1.028009 + 9 22.877840 22.671425 -0.206415 1.069162 + 10 23.619291 23.521445 -0.097846 0.994040 + --------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + | BSE calculation: triplet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.271618 | 7.391090 | + | 2 | 0.296571 | 8.070096 | + | 3 | 0.296571 | 8.070096 | + | 4 | 0.314610 | 8.560968 | + | 5 | 0.314610 | 8.560968 | + | 6 | 0.356551 | 9.702248 | + | 7 | 0.424452 | 11.549931 | + | 8 | 0.424452 | 11.549931 | + | 9 | 0.780147 | 21.228878 | + | 10 | 0.828058 | 22.532610 | + | 11 | 0.828058 | 22.532610 | + | 12 | 0.889673 | 24.209246 | + | 13 | 0.974822 | 26.526247 | + | 14 | 0.987445 | 26.869737 | + | 15 | 0.987445 | 26.869737 | + | 16 | 1.002829 | 27.288371 | + | 17 | 1.007803 | 27.423711 | + | 18 | 1.007803 | 27.423711 | + | 19 | 1.021855 | 27.806082 | + | 20 | 1.021855 | 27.806082 | + | 21 | 1.022359 | 27.819817 | + | 22 | 1.022359 | 27.819817 | + | 23 | 1.036149 | 28.195050 | + | 24 | 1.052417 | 28.637721 | + | 25 | 1.061539 | 28.885936 | + | 26 | 1.087258 | 29.585810 | + | 27 | 1.087258 | 29.585810 | + | 28 | 1.112203 | 30.264581 | + | 29 | 1.112203 | 30.264581 | + | 30 | 1.131771 | 30.797046 | + | 31 | 1.167755 | 31.776219 | + | 32 | 1.184526 | 32.232585 | + ------------------------------------------------------------- + + + -------------------------------- + Excitation n. 1: 7.391090 eV + -------------------------------- + 6 -> 8 = -0.501505 + 7 -> 9 = 0.501505 + + -------------------------------- + Excitation n. 2: 8.070096 eV + -------------------------------- + 5 -> 8 = -0.705010 + + -------------------------------- + Excitation n. 3: 8.070096 eV + -------------------------------- + 5 -> 9 = 0.705010 + + -------------------------------- + Excitation n. 4: 8.560968 eV + -------------------------------- + 6 -> 8 = 0.487805 + 6 -> 9 = -0.106914 + 7 -> 8 = 0.106914 + 7 -> 9 = 0.487805 + + -------------------------------- + Excitation n. 5: 8.560968 eV + -------------------------------- + 6 -> 8 = -0.106914 + 6 -> 9 = -0.487805 + 7 -> 8 = 0.487805 + 7 -> 9 = -0.106914 + + -------------------------------- + Excitation n. 6: 9.702248 eV + -------------------------------- + 6 -> 9 = 0.498621 + 7 -> 8 = 0.498621 + + -------------------------------- + Excitation n. 7: 11.549931 eV + -------------------------------- + 4 -> 8 = -0.705031 + + -------------------------------- + Excitation n. 8: 11.549931 eV + -------------------------------- + 4 -> 9 = -0.705031 + + -------------------------------- + Excitation n. 9: 21.228878 eV + -------------------------------- + 4 -> 11 = 0.073107 + 4 -> 14 = 0.090851 + 5 -> 10 = -0.694269 + + -------------------------------- + Excitation n. 10: 22.532610 eV + -------------------------------- + 3 -> 9 = 0.110162 + 7 -> 10 = -0.687100 + 7 -> 17 = 0.103955 + + --------------------------------------------------------------------------------------------------- + First-order dynamical correction to static Bethe-Salpeter excitation energies + --------------------------------------------------------------------------------------------------- + BSE neutral excitation must be lower than the GW gap = 20.713582 eV + --------------------------------------------------------------------------------------------------- + # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) + --------------------------------------------------------------------------------------------------- + 1 7.391090 6.758712 -0.632377 1.179954 + 2 8.070096 7.626239 -0.443858 1.035901 + 3 8.070096 7.626239 -0.443858 1.035901 + 4 8.560968 8.099885 -0.461083 1.175659 + 5 8.560968 8.099885 -0.461083 1.175659 + 6 9.702248 9.363709 -0.338538 1.024827 + 7 11.549931 11.085576 -0.464355 1.041768 + 8 11.549931 11.085576 -0.464355 1.041768 + 9 21.228878 20.953352 -0.275526 1.020424 + 10 22.532610 22.344897 -0.187713 0.882112 + --------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + Tr@BSE@G0W0 correlation energy (singlet) = -0.3041998280 + Tr@BSE@G0W0 correlation energy (triplet) = -0.0613641004 + Tr@BSE@G0W0 correlation energy = -0.3655639285 + Tr@BSE@G0W0 total energy = -109.3198507509 + ------------------------------------------------------------------------------- + + Total CPU time for G0W0 = 1.516 seconds + + Total CPU time for QuAcK = 1.636 seconds + diff --git a/Data/N2_VQZ_full.out b/Data/N2_VQZ_full.out new file mode 100644 index 0000000..58c336b --- /dev/null +++ b/Data/N2_VQZ_full.out @@ -0,0 +1,4985 @@ + + ****************************************************************************************** + * QuAcK QuAcK QuAcK * + * __ __ __ __ __ __ __ __ __ * + * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * + * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * + *|--------------------------------------------------------------------------------------|* + ****************************************************************************************** + + ---------------------- + Number of atoms 2 + ---------------------- + + ---------------------- +Number of spin-up electron 7 +Number of spin-down electron 7 + Total number of electron 14 + ---------------------- + + ---------------------- +Number of core electron 0 +Number of Rydberg electron 0 + ---------------------- + + ------------------ + Molecular geometry + ------------------ + Atom n. 1 + Z = 7.0000000000 + Atom coordinates: 0.0000000000 0.0000000000 -1.0400863200 + Atom n. 2 + Z = 7.0000000000 + Atom coordinates: 0.0000000000 0.0000000000 1.0400863200 + + ------------------ + Nuclear repulsion energy = 23.5557371815 + ------------------ + + Gaussian basis set + ------------------ + Atom n. 1 + number of shells 15 + ------------------ + s-type shell with K = 9 + Exponents Contraction + 45840.0000000000 0.0000920000 + 6868.0000000000 0.0007170000 + 1563.0000000000 0.0037490000 + 442.4000000000 0.0155320000 + 144.3000000000 0.0531460000 + 52.1800000000 0.1467870000 + 20.3400000000 0.3046630000 + 8.3810000000 0.3976840000 + 3.5290000000 0.2176410000 + s-type shell with K = 9 + Exponents Contraction + 45840.0000000000 -0.0000200000 + 6868.0000000000 -0.0001590000 + 1563.0000000000 -0.0008240000 + 442.4000000000 -0.0034780000 + 144.3000000000 -0.0119660000 + 52.1800000000 -0.0353880000 + 20.3400000000 -0.0800770000 + 8.3810000000 -0.1467220000 + 3.5290000000 -0.1163600000 + s-type shell with K = 1 + Exponents Contraction + 1.0540000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.4118000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.1552000000 1.0000000000 + p-type shell with K = 3 + Exponents Contraction + 49.3300000000 0.0055330000 + 11.3700000000 0.0379620000 + 3.4350000000 0.1490280000 + p-type shell with K = 1 + Exponents Contraction + 1.1820000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.4173000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.1428000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 2.8370000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.9680000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.3350000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 2.0270000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 0.6850000000 1.0000000000 + g-type shell with K = 1 + Exponents Contraction + 1.4270000000 1.0000000000 + ------------------ + Atom n. 2 + number of shells 15 + ------------------ + s-type shell with K = 9 + Exponents Contraction + 45840.0000000000 0.0000920000 + 6868.0000000000 0.0007170000 + 1563.0000000000 0.0037490000 + 442.4000000000 0.0155320000 + 144.3000000000 0.0531460000 + 52.1800000000 0.1467870000 + 20.3400000000 0.3046630000 + 8.3810000000 0.3976840000 + 3.5290000000 0.2176410000 + s-type shell with K = 9 + Exponents Contraction + 45840.0000000000 -0.0000200000 + 6868.0000000000 -0.0001590000 + 1563.0000000000 -0.0008240000 + 442.4000000000 -0.0034780000 + 144.3000000000 -0.0119660000 + 52.1800000000 -0.0353880000 + 20.3400000000 -0.0800770000 + 8.3810000000 -0.1467220000 + 3.5290000000 -0.1163600000 + s-type shell with K = 1 + Exponents Contraction + 1.0540000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.4118000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.1552000000 1.0000000000 + p-type shell with K = 3 + Exponents Contraction + 49.3300000000 0.0055330000 + 11.3700000000 0.0379620000 + 3.4350000000 0.1490280000 + p-type shell with K = 1 + Exponents Contraction + 1.1820000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.4173000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.1428000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 2.8370000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.9680000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.3350000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 2.0270000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 0.6850000000 1.0000000000 + g-type shell with K = 1 + Exponents Contraction + 1.4270000000 1.0000000000 + ------------------ + Number of shells 30 + ------------------ + + ------------------ + Number of basis functions 140 + ------------------ + + + Nuclear Coordinates (Angstrom) + ------------------------------ + +----------------------------------------------------------------------- + Center Atomic Element Coordinates (Angstroms) + Number X Y Z +----------------------------------------------------------------------- + 1 7 N 0.000000 0.000000 -0.550390 + 2 7 N 0.000000 0.000000 0.550390 +----------------------------------------------------------------------- + + +Nuclear repulsion : +23.555735477 + + Atomic Basis set + ---------------- + +----------------------------------------------------------------------- + # Angular Coordinates (Bohr) Exponents Coefficients + Momentum X Y Z +----------------------------------------------------------------------- + 1-5 S 0.0000 0.0000 -1.0401 4.58400000e+04 9.20000000e-05 + 6.86800000e+03 7.17000000e-04 + 1.56300000e+03 3.74900000e-03 + 4.42400000e+02 1.55320000e-02 + 1.44300000e+02 5.31460000e-02 + 5.21800000e+01 1.46787000e-01 + 2.03400000e+01 3.04663000e-01 + 8.38100000e+00 3.97684000e-01 + 3.52900000e+00 2.17641000e-01 + + 4.58400000e+04 -2.00000000e-05 + 6.86800000e+03 -1.59000000e-04 + 1.56300000e+03 -8.24000000e-04 + 4.42400000e+02 -3.47800000e-03 + 1.44300000e+02 -1.19660000e-02 + 5.21800000e+01 -3.53880000e-02 + 2.03400000e+01 -8.00770000e-02 + 8.38100000e+00 -1.46722000e-01 + 3.52900000e+00 -1.16360000e-01 + + 1.05400000e+00 1.00000000e+00 + + 4.11800000e-01 1.00000000e+00 + + 1.55200000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 6-17 P 0.0000 0.0000 -1.0401 4.93300000e+01 5.53300000e-03 + 1.13700000e+01 3.79620000e-02 + 3.43500000e+00 1.49028000e-01 + + 1.18200000e+00 1.00000000e+00 + + 4.17300000e-01 1.00000000e+00 + + 1.42800000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 18-35 D 0.0000 0.0000 -1.0401 2.83700000e+00 1.00000000e+00 + + 9.68000000e-01 1.00000000e+00 + + 3.35000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 36-55 F 0.0000 0.0000 -1.0401 2.02700000e+00 1.00000000e+00 + + 6.85000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 56-70 G 0.0000 0.0000 -1.0401 1.42700000e+00 1.00000000e+00 + + +----------------------------------------------------------------------- + 71-75 S 0.0000 0.0000 1.0401 4.58400000e+04 9.20000000e-05 + 6.86800000e+03 7.17000000e-04 + 1.56300000e+03 3.74900000e-03 + 4.42400000e+02 1.55320000e-02 + 1.44300000e+02 5.31460000e-02 + 5.21800000e+01 1.46787000e-01 + 2.03400000e+01 3.04663000e-01 + 8.38100000e+00 3.97684000e-01 + 3.52900000e+00 2.17641000e-01 + + 4.58400000e+04 -2.00000000e-05 + 6.86800000e+03 -1.59000000e-04 + 1.56300000e+03 -8.24000000e-04 + 4.42400000e+02 -3.47800000e-03 + 1.44300000e+02 -1.19660000e-02 + 5.21800000e+01 -3.53880000e-02 + 2.03400000e+01 -8.00770000e-02 + 8.38100000e+00 -1.46722000e-01 + 3.52900000e+00 -1.16360000e-01 + + 1.05400000e+00 1.00000000e+00 + + 4.11800000e-01 1.00000000e+00 + + 1.55200000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 76-87 P 0.0000 0.0000 1.0401 4.93300000e+01 5.53300000e-03 + 1.13700000e+01 3.79620000e-02 + 3.43500000e+00 1.49028000e-01 + + 1.18200000e+00 1.00000000e+00 + + 4.17300000e-01 1.00000000e+00 + + 1.42800000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 88-105D 0.0000 0.0000 1.0401 2.83700000e+00 1.00000000e+00 + + 9.68000000e-01 1.00000000e+00 + + 3.35000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- +106-125F 0.0000 0.0000 1.0401 2.02700000e+00 1.00000000e+00 + + 6.85000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- +126-140G 0.0000 0.0000 1.0401 1.42700000e+00 1.00000000e+00 + + +----------------------------------------------------------------------- + +465 significant shell pairs computed in 0.614908 seconds +1 +2 +3 +4 +5 +8 +11 +14 +17 +23 +29 +35 +45 +55 +70 +71 +72 +73 +74 +75 +78 +81 +84 +87 +93 +99 +105 +115 +125 +Computed ERIs in 47.469839 seconds + Scaling integrals by 1.0000000000000000 + + Total CPU time for reading integrals = 16.485 seconds + + + ************************************************ + | Restricted Hartree-Fock calculation | + ************************************************ + + + ---------------------------------------------------- + | RHF calculation | + ---------------------------------------------------- + | # | HF energy | Conv | HL Gap | + ---------------------------------------------------- + | 1 | -77.8573567828 | 1.569834 | 0.004267 | + | 2 | -125.0130109465 | 1.152733 | 0.229183 | + | 3 | -108.4915724871 | 0.153661 | 0.746109 | + | 4 | -108.9061062401 | 0.035604 | 0.763479 | + | 5 | -108.9793128092 | 0.004943 | 0.762458 | + | 6 | -108.9932664776 | 0.000872 | 0.762879 | + | 7 | -108.9909808387 | 0.000099 | 0.762853 | + | 8 | -108.9907748977 | 0.000018 | 0.762848 | + | 9 | -108.9907372921 | 0.000001 | 0.762848 | + | 10 | -108.9907409861 | 0.000000 | 0.762848 | + | 11 | -108.9907396024 | 0.000000 | 0.762848 | + ---------------------------------------------------- + + ----------------------------------------- + Summary + ----------------------------------------- + One-electron energy = -194.1503256020 + Kinetic energy = 108.7470778654 + Potential energy = -302.8974034674 + ----------------------------------------- + Two-electron energy = 61.6038488182 + Coulomb energy = 74.7043365433 + Exchange energy = -13.1004877251 + ----------------------------------------- + Electronic energy = -132.5464767839 + Nuclear repulsion = 23.5557371815 + Hartree-Fock energy 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29.20148243 + 139 80.02880108 + 140 84.75153432 + + Total CPU time for RHF = 4.877 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 180.573 seconds + + + ************************************************ + | One-shot G0W0 calculation | + ************************************************ + + + + + + *** Quasiparticle energies obtained by linearization *** + + + ------------------------------------------------------------- + | RPA@G0W0 calculation: singlet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.762848 | 20.758145 | + | 2 | 0.800537 | 21.783717 | + | 3 | 0.800537 | 21.783717 | + | 4 | 0.831235 | 22.619053 | + | 5 | 0.831235 | 22.619053 | + | 6 | 0.900735 | 24.510251 | + | 7 | 0.900735 | 24.510251 | + | 8 | 0.907389 | 24.691306 | + | 9 | 0.907389 | 24.691306 | + | 10 | 0.929400 | 25.290271 | + | 11 | 0.937387 | 25.507600 | + | 12 | 0.938105 | 25.527144 | + | 13 | 0.964506 | 26.245544 | + | 14 | 0.975923 | 26.556211 | + | 15 | 0.975923 | 26.556211 | + | 16 | 0.993877 | 27.044765 | + | 17 | 0.993877 | 27.044765 | + | 18 | 0.999018 | 27.184668 | + | 19 | 0.999018 | 27.184668 | + | 20 | 1.019332 | 27.737424 | + | 21 | 1.024775 | 27.885545 | + | 22 | 1.024775 | 27.885545 | + | 23 | 1.046092 | 28.465601 | + | 24 | 1.079968 | 29.387436 | + | 25 | 1.119073 | 30.451524 | + | 26 | 1.125035 | 30.613765 | + | 27 | 1.136491 | 30.925495 | + | 28 | 1.136491 | 30.925495 | + | 29 | 1.144327 | 31.138729 | + | 30 | 1.144327 | 31.138729 | + | 31 | 1.164351 | 31.683593 | + | 32 | 1.164351 | 31.683593 | + ------------------------------------------------------------- + + ------------------------------------------------------------------------------- + One-shot G0W0 calculation + ------------------------------------------------------------------------------- + | # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) | + ------------------------------------------------------------------------------- + | 1 | -426.782419 | 12.954977 | 0.828663 | -416.047105 | + | 2 | -426.687758 | 12.957809 | 0.826078 | -415.983593 | + | 3 | -39.958528 | 4.439919 | 0.718100 | -36.770222 | + | 4 | -21.221132 | 1.325751 | 0.909757 | -20.015021 | + | 5 | -17.245008 | 0.777205 | 0.928048 | -16.523725 | + | 6 | -16.664387 | -0.619706 | 0.940437 | -17.247182 | + | 7 | -16.664387 | -0.619706 | 0.940437 | -17.247182 | + | 8 | 4.093758 | -1.346594 | 0.955517 | 2.807065 | + | 9 | 4.093758 | -1.346594 | 0.955517 | 2.807066 | + | 10 | 7.682231 | -0.669396 | 0.981882 | 7.024964 | + | 11 | 7.690676 | -0.489454 | 0.986988 | 7.207591 | + | 12 | 9.581157 | -0.690178 | 0.984360 | 8.901774 | + | 13 | 9.581157 | -0.690178 | 0.984360 | 8.901774 | + | 14 | 10.735219 | -0.524917 | 0.986753 | 10.217255 | + | 15 | 13.949379 | -1.290979 | 0.964731 | 12.703931 | + | 16 | 13.949379 | -1.290979 | 0.964731 | 12.703931 | + | 17 | 15.730065 | -0.588677 | 0.982800 | 15.151513 | + | 18 | 20.823939 | -1.297298 | 0.961883 | 19.576091 | + | 19 | 20.823939 | -1.297298 | 0.961883 | 19.576091 | + | 20 | 23.953562 | -2.165711 | 0.947627 | 21.901277 | + | 21 | 28.484720 | -3.105732 | 0.430236 | 27.148523 | + | 22 | 28.484720 | -3.105732 | 0.430236 | 27.148523 | + | 23 | 29.702404 | -1.484700 | 0.950333 | 28.291444 | + | 24 | 30.797935 | -3.575379 | 0.243302 | 29.928039 | + | 25 | 30.797935 | -3.575379 | 0.243302 | 29.928039 | + | 26 | 33.972342 | -1.843804 | 0.717266 | 32.649845 | + | 27 | 34.411933 | -2.459074 | 0.734402 | 32.605984 | + | 28 | 36.625762 | -2.998083 | 0.561058 | 34.943664 | + | 29 | 36.625762 | -2.998083 | 0.561058 | 34.943664 | + | 30 | 36.808413 | -1.585247 | 0.761148 | 35.601806 | + | 31 | 36.808413 | -1.585247 | 0.761148 | 35.601806 | + | 32 | 43.492354 | -1.762187 | 0.221448 | 43.102122 | + | 33 | 45.378526 | -1.569419 | 0.759173 | 44.187065 | + | 34 | 46.152379 | -1.030874 | 0.528388 | 45.607678 | + | 35 | 46.152379 | -1.030874 | 0.528388 | 45.607678 | + | 36 | 66.787262 | -3.958673 | 0.330892 | 65.477368 | + | 37 | 66.787262 | -3.958673 | 0.330892 | 65.477368 | + | 38 | 68.535029 | -7.255414 | 0.054004 | 68.143205 | + | 39 | 68.535029 | -7.255414 | 0.054004 | 68.143205 | + | 40 | 71.835947 | -3.901008 | 0.136566 | 71.303201 | + | 41 | 72.727058 | 0.952393 | 0.094345 | 72.816912 | + | 42 | 72.727058 | 0.952393 | 0.094345 | 72.816912 | + | 43 | 74.099309 | -2.205921 | 0.502138 | 72.991632 | + | 44 | 80.259611 | 0.340158 | 0.242594 | 80.342131 | + | 45 | 80.259611 | 0.340158 | 0.242594 | 80.342131 | + | 46 | 80.652794 | -3.305636 | 0.239169 | 79.862189 | + | 47 | 80.652794 | -3.305636 | 0.239169 | 79.862189 | + | 48 | 81.246768 | -2.172793 | 0.289103 | 80.618607 | + | 49 | 81.246768 | -2.172793 | 0.289103 | 80.618607 | + | 50 | 82.950401 | -2.202855 | 0.299607 | 82.290410 | + | 51 | 84.473342 | -4.417711 | 0.355782 | 82.901601 | + | 52 | 84.473342 | -4.417711 | 0.355782 | 82.901601 | + | 53 | 85.757994 | -3.015453 | 0.220027 | 85.094513 | + | 54 | 85.757994 | -3.015453 | 0.220027 | 85.094513 | + | 55 | 88.599054 | -3.184994 | 0.211532 | 87.925324 | + | 56 | 92.644143 | -0.850228 | 0.116045 | 92.545479 | + | 57 | 92.766504 | -3.807269 | 0.197225 | 92.015617 | + | 58 | 92.766504 | -3.807269 | 0.197225 | 92.015617 | + | 59 | 94.705293 | -0.056547 | 0.205617 | 94.693666 | + | 60 | 98.342643 | -2.438958 | 0.298299 | 97.615105 | + | 61 | 98.342643 | -2.438958 | 0.298299 | 97.615105 | + | 62 | 100.603523 | -3.970694 | 0.174164 | 99.911972 | + | 63 | 100.603523 | -3.970694 | 0.174164 | 99.911972 | + | 64 | 126.380639 | 3.184118 | 0.034606 | 126.490830 | + | 65 | 127.434987 | -0.608785 | 0.110219 | 127.367887 | + | 66 | 134.261398 | -0.148505 | 0.044462 | 134.254795 | + | 67 | 134.261398 | -0.148505 | 0.044462 | 134.254795 | + | 68 | 165.701745 | 3.014582 | 0.030082 | 165.792430 | + | 69 | 179.948743 | -6.601269 | 0.027372 | 179.768054 | + | 70 | 181.102546 | -3.234592 | 0.145486 | 180.631960 | + | 71 | 181.102546 | -3.234592 | 0.145486 | 180.631960 | + | 72 | 187.728791 | -2.967552 | 0.185993 | 187.176847 | + | 73 | 189.004475 | -7.901187 | 0.022055 | 188.830219 | + | 74 | 189.004475 | -7.901187 | 0.022055 | 188.830219 | + | 75 | 191.400142 | 5.915620 | 0.064261 | 191.780287 | + | 76 | 191.400142 | 5.915620 | 0.064261 | 191.780287 | + | 77 | 198.417687 | -3.014860 | 0.161212 | 197.931656 | + | 78 | 198.417687 | -3.014859 | 0.161212 | 197.931656 | + | 79 | 199.088179 | -2.014699 | 0.078901 | 198.929217 | + | 80 | 199.754065 | -3.675085 | 0.098071 | 199.393647 | + | 81 | 199.754065 | -3.675085 | 0.098071 | 199.393647 | + | 82 | 209.131333 | -2.988376 | 0.203778 | 208.522368 | + | 83 | 209.131333 | -2.988376 | 0.203778 | 208.522368 | + | 84 | 222.679429 | -0.930078 | 0.282269 | 222.416897 | + | 85 | 222.679429 | -0.930078 | 0.282269 | 222.416897 | + | 86 | 226.050154 | -2.370729 | 0.140917 | 225.716078 | + | 87 | 235.180660 | -0.215599 | 0.073878 | 235.164732 | + | 88 | 235.180660 | -0.215599 | 0.073878 | 235.164732 | + | 89 | 236.590218 | -5.186298 | 0.258452 | 235.249810 | + | 90 | 236.590218 | -5.186298 | 0.258452 | 235.249810 | + | 91 | 237.114475 | -8.397963 | 0.021193 | 236.936499 | + | 92 | 237.114475 | -8.397963 | 0.021193 | 236.936499 | + | 93 | 238.866969 | -2.533117 | 0.297613 | 238.113082 | + | 94 | 238.866969 | -2.533117 | 0.297613 | 238.113082 | + | 95 | 239.380461 | -4.719977 | 0.126955 | 238.781235 | + | 96 | 239.380461 | -4.719977 | 0.126955 | 238.781235 | + | 97 | 242.346435 | -4.659668 | 0.194915 | 241.438194 | + | 98 | 242.346435 | -4.659668 | 0.194915 | 241.438194 | + | 99 | 243.045154 | 0.057328 | 0.049476 | 243.047990 | + | 100 | 244.259984 | -13.776136 | 0.051123 | 243.555701 | + | 101 | 244.259984 | -13.776136 | 0.051123 | 243.555701 | + | 102 | 244.615294 | -6.306810 | 0.110498 | 243.918403 | + | 103 | 244.615294 | -6.306810 | 0.110498 | 243.918403 | + | 104 | 244.874461 | -4.750757 | 0.121211 | 244.298616 | + | 105 | 245.729478 | -3.273383 | 0.264280 | 244.864390 | + | 106 | 254.817151 | -5.213760 | 0.373743 | 252.868544 | + | 107 | 254.817151 | -5.213760 | 0.373743 | 252.868544 | + | 108 | 268.785936 | -1.084513 | 0.126189 | 268.649082 | + | 109 | 268.785936 | -1.084513 | 0.126189 | 268.649082 | + | 110 | 280.368591 | 8.207464 | 0.018748 | 280.522469 | + | 111 | 280.368591 | 8.207464 | 0.018748 | 280.522469 | + | 112 | 285.058542 | -3.522439 | 0.165099 | 284.476989 | + | 113 | 285.058542 | -3.522439 | 0.165099 | 284.476989 | + | 114 | 285.588862 | 0.612093 | 0.141557 | 285.675508 | + | 115 | 286.314711 | -4.642584 | 0.139852 | 285.665437 | + | 116 | 286.314711 | -4.642584 | 0.139852 | 285.665437 | + | 117 | 305.158694 | -2.191930 | 0.138824 | 304.854400 | + | 118 | 305.158694 | -2.191930 | 0.138824 | 304.854400 | + | 119 | 313.857391 | -1.948515 | 0.027208 | 313.804375 | + | 120 | 323.447605 | -0.186051 | 0.275356 | 323.396374 | + | 121 | 323.447605 | -0.186051 | 0.275356 | 323.396374 | + | 122 | 337.733303 | 0.074936 | 0.129554 | 337.743011 | + | 123 | 337.733303 | 0.074936 | 0.129554 | 337.743011 | + | 124 | 373.888645 | -0.311444 | 0.084101 | 373.862452 | + | 125 | 415.190563 | -5.769453 | 0.082681 | 414.713538 | + | 126 | 426.172317 | -6.105715 | 0.116576 | 425.460539 | + | 127 | 466.164413 | -1.465375 | 0.234283 | 465.821101 | + | 128 | 493.783693 | -0.253097 | 0.267157 | 493.716076 | + | 129 | 493.783693 | -0.253097 | 0.267157 | 493.716076 | + | 130 | 562.238963 | -5.594868 | 0.035705 | 562.039198 | + | 131 | 704.928643 | -4.711314 | 0.398118 | 703.052983 | + | 132 | 704.928643 | -4.711314 | 0.398118 | 703.052983 | + | 133 | 725.460787 | -8.714133 | 0.161496 | 724.053486 | + | 134 | 725.460787 | -8.714133 | 0.161496 | 724.053486 | + | 135 | 742.280768 | -6.502840 | 0.227060 | 740.804235 | + | 136 | 766.662974 | -5.883642 | 0.041708 | 766.417581 | + | 137 | 770.446590 | -6.702723 | 0.110271 | 769.707476 | + | 138 | 794.612811 | -10.871886 | 0.095104 | 793.578854 | + | 139 | 2177.694599 | -7.186444 | 0.925132 | 2171.046190 | + | 140 | 2306.206716 | -17.780384 | 0.092923 | 2304.554513 | + ------------------------------------------------------------------------------- + G0W0 HOMO energy (eV): -17.247182 + G0W0 LUMO energy (eV): 2.807065 + G0W0 HOMO-LUMO gap (eV): 20.054247 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + Tr@RPA@G0W0 correlation energy (singlet) = -0.5829387100 + Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000 + Tr@RPA@G0W0 correlation energy = -0.5829387100 + Tr@RPA@G0W0 total energy = -109.5736783123 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + | BSE calculation: singlet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.355946 | 9.685779 | + | 2 | 0.367758 | 10.007210 | + | 3 | 0.367758 | 10.007210 | + | 4 | 0.379840 | 10.335972 | + | 5 | 0.379840 | 10.335972 | + | 6 | 0.541040 | 14.722453 | + | 7 | 0.541040 | 14.722453 | + | 8 | 0.543793 | 14.797373 | + | 9 | 0.616527 | 16.776552 | + | 10 | 0.622249 | 16.932260 | + | 11 | 0.622249 | 16.932260 | + | 12 | 0.635230 | 17.285500 | + | 13 | 0.666459 | 18.135272 | + | 14 | 0.666459 | 18.135272 | + | 15 | 0.668512 | 18.191136 | + | 16 | 0.668512 | 18.191136 | + | 17 | 0.686665 | 18.685114 | + | 18 | 0.686665 | 18.685114 | + | 19 | 0.687700 | 18.713276 | + | 20 | 0.699700 | 19.039820 | + | 21 | 0.746523 | 20.313934 | + | 22 | 0.754480 | 20.530451 | + | 23 | 0.754480 | 20.530452 | + | 24 | 0.771527 | 20.994310 | + | 25 | 0.779842 | 21.220580 | + | 26 | 0.779842 | 21.220580 | + | 27 | 0.796591 | 21.676349 | + | 28 | 0.816235 | 22.210893 | + | 29 | 0.816235 | 22.210893 | + | 30 | 0.824330 | 22.431174 | + | 31 | 0.825333 | 22.458443 | + | 32 | 0.825333 | 22.458443 | + ------------------------------------------------------------- + + + -------------------------------- + Excitation n. 1: 9.685779 eV + -------------------------------- + 6 -> 9 = -0.492360 + 6 -> 16 = 0.087936 + 7 -> 8 = -0.492360 + 7 -> 15 = -0.087936 + + -------------------------------- + Excitation n. 2: 10.007210 eV + -------------------------------- + 5 -> 8 = -0.697888 + 5 -> 15 = -0.106036 + + -------------------------------- + Excitation n. 3: 10.007210 eV + -------------------------------- + 5 -> 9 = -0.697888 + 5 -> 16 = 0.106036 + + -------------------------------- + Excitation n. 4: 10.335972 eV + -------------------------------- + 6 -> 8 = -0.464938 + 6 -> 9 = -0.167699 + 7 -> 8 = 0.167699 + 7 -> 9 = -0.464938 + + -------------------------------- + Excitation n. 5: 10.335972 eV + -------------------------------- + 6 -> 8 = 0.167699 + 6 -> 9 = -0.464938 + 7 -> 8 = 0.464938 + 7 -> 9 = 0.167699 + + -------------------------------- + Excitation n. 6: 14.722453 eV + -------------------------------- + 4 -> 8 = 0.699186 + + -------------------------------- + Excitation n. 7: 14.722453 eV + -------------------------------- + 4 -> 9 = 0.699186 + + -------------------------------- + Excitation n. 8: 14.797373 eV + -------------------------------- + 4 -> 10 = -0.161021 + 5 -> 11 = -0.073969 + 6 -> 8 = -0.485974 + 7 -> 9 = 0.485974 + 6 <- 8 = 0.087877 + 7 <- 9 = -0.087877 + + -------------------------------- + Excitation n. 9: 16.776552 eV + -------------------------------- + 5 -> 10 = 0.693837 + 5 -> 14 = 0.096552 + + -------------------------------- + Excitation n. 10: 16.932260 eV + -------------------------------- + 7 -> 10 = 0.700744 + 7 -> 14 = 0.083400 + + --------------------------------------------------------------------------------------------------- + First-order dynamical correction to static Bethe-Salpeter excitation energies + --------------------------------------------------------------------------------------------------- + BSE neutral excitation must be lower than the GW gap = 20.054247 eV + --------------------------------------------------------------------------------------------------- + # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) + --------------------------------------------------------------------------------------------------- + 1 9.685779 9.250228 -0.435551 1.037629 + 2 10.007210 9.585140 -0.422070 1.056277 + 3 10.007210 9.585140 -0.422070 1.056277 + 4 10.335972 9.940747 -0.395226 0.999508 + 5 10.335972 9.940747 -0.395226 0.999508 + 6 14.722453 14.458509 -0.263943 0.982878 + 7 14.722453 14.458509 -0.263943 0.982878 + 8 14.797373 14.633861 -0.163512 0.531115 + 9 16.776552 16.709123 -0.067429 0.989614 + 10 16.932260 16.843364 -0.088896 1.005028 + --------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + | BSE calculation: triplet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.279021 | 7.592556 | + | 2 | 0.302948 | 8.243646 | + | 3 | 0.302948 | 8.243646 | + | 4 | 0.316656 | 8.616659 | + | 5 | 0.316656 | 8.616659 | + | 6 | 0.355946 | 9.685779 | + | 7 | 0.424481 | 11.550721 | + | 8 | 0.424481 | 11.550721 | + | 9 | 0.570140 | 15.514303 | + | 10 | 0.597919 | 16.270217 | + | 11 | 0.597919 | 16.270217 | + | 12 | 0.602165 | 16.385742 | + | 13 | 0.654373 | 17.806408 | + | 14 | 0.654373 | 17.806408 | + | 15 | 0.657002 | 17.877944 | + | 16 | 0.658731 | 17.924987 | + | 17 | 0.658731 | 17.924987 | + | 18 | 0.671511 | 18.272744 | + | 19 | 0.671511 | 18.272744 | + | 20 | 0.684581 | 18.628402 | + | 21 | 0.687700 | 18.713276 | + | 22 | 0.707013 | 19.238815 | + | 23 | 0.741979 | 20.190283 | + | 24 | 0.741979 | 20.190283 | + | 25 | 0.762325 | 20.743919 | + | 26 | 0.762325 | 20.743919 | + | 27 | 0.773812 | 21.056509 | + | 28 | 0.798657 | 21.732574 | + | 29 | 0.811087 | 22.070793 | + | 30 | 0.811087 | 22.070793 | + | 31 | 0.812949 | 22.121465 | + | 32 | 0.812949 | 22.121465 | + ------------------------------------------------------------- + + + -------------------------------- + Excitation n. 1: 7.592556 eV + -------------------------------- + 6 -> 8 = -0.490478 + 6 -> 15 = -0.114214 + 7 -> 9 = 0.490478 + 7 -> 16 = -0.114214 + + -------------------------------- + Excitation n. 2: 8.243646 eV + -------------------------------- + 5 -> 8 = 0.694844 + 5 -> 15 = 0.130503 + + -------------------------------- + Excitation n. 3: 8.243646 eV + -------------------------------- + 5 -> 9 = -0.694844 + 5 -> 16 = 0.130503 + + -------------------------------- + Excitation n. 4: 8.616659 eV + -------------------------------- + 6 -> 8 = 0.489261 + 6 -> 15 = 0.100718 + 7 -> 9 = 0.489261 + 7 -> 16 = -0.100718 + + -------------------------------- + Excitation n. 5: 8.616659 eV + -------------------------------- + 6 -> 9 = 0.489261 + 6 -> 16 = -0.100718 + 7 -> 8 = -0.489262 + 7 -> 15 = -0.100718 + + -------------------------------- + Excitation n. 6: 9.685779 eV + -------------------------------- + 6 -> 9 = 0.492360 + 6 -> 16 = -0.087936 + 7 -> 8 = 0.492360 + 7 -> 15 = 0.087936 + + -------------------------------- + Excitation n. 7: 11.550721 eV + -------------------------------- + 4 -> 8 = -0.693244 + 4 -> 15 = -0.133094 + + -------------------------------- + Excitation n. 8: 11.550721 eV + -------------------------------- + 4 -> 9 = 0.693244 + 4 -> 16 = -0.133094 + + -------------------------------- + Excitation n. 9: 15.514303 eV + -------------------------------- + 4 -> 11 = -0.118205 + 5 -> 10 = -0.678753 + 6 -> 12 = -0.097193 + 7 -> 13 = 0.097193 + + -------------------------------- + Excitation n. 10: 16.270217 eV + -------------------------------- + 5 -> 13 = 0.130816 + 7 -> 10 = -0.679893 + 7 -> 14 = -0.121147 + + --------------------------------------------------------------------------------------------------- + First-order dynamical correction to static Bethe-Salpeter excitation energies + --------------------------------------------------------------------------------------------------- + BSE neutral excitation must be lower than the GW gap = 20.054247 eV + --------------------------------------------------------------------------------------------------- + # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) + --------------------------------------------------------------------------------------------------- + 1 7.592556 6.994832 -0.597724 1.056450 + 2 8.243646 7.737973 -0.505672 0.953681 + 3 8.243646 7.737973 -0.505672 0.953681 + 4 8.616659 8.109672 -0.506987 1.064524 + 5 8.616659 8.109672 -0.506987 1.064524 + 6 9.685779 9.250228 -0.435551 1.037629 + 7 11.550721 11.018864 -0.531856 1.035361 + 8 11.550721 11.018865 -0.531856 1.035361 + 9 15.514303 15.308236 -0.206067 1.014207 + 10 16.270217 16.140904 -0.129313 1.003932 + --------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + Tr@BSE@G0W0 correlation energy (singlet) = -0.4283876827 + Tr@BSE@G0W0 correlation energy (triplet) = -0.1128601837 + Tr@BSE@G0W0 correlation energy = -0.5412478664 + Tr@BSE@G0W0 total energy = -109.5319874688 + ------------------------------------------------------------------------------- + + Total CPU time for G0W0 = 1172.688 seconds + + Total CPU time for QuAcK = 1377.651 seconds + diff --git a/Data/N2_VTZ_full.out b/Data/N2_VTZ_full.out new file mode 100644 index 0000000..ccf4819 --- /dev/null +++ b/Data/N2_VTZ_full.out @@ -0,0 +1,1815 @@ + + ****************************************************************************************** + * QuAcK QuAcK QuAcK * + * __ __ __ __ __ __ __ __ __ * + * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * + * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * + *|--------------------------------------------------------------------------------------|* + ****************************************************************************************** + + ---------------------- + Number of atoms 2 + ---------------------- + + ---------------------- +Number of spin-up electron 7 +Number of spin-down electron 7 + Total number of electron 14 + ---------------------- + + ---------------------- +Number of core electron 0 +Number of Rydberg electron 0 + ---------------------- + + ------------------ + Molecular geometry + ------------------ + Atom n. 1 + Z = 7.0000000000 + Atom coordinates: 0.0000000000 0.0000000000 -1.0400863200 + Atom n. 2 + Z = 7.0000000000 + Atom coordinates: 0.0000000000 0.0000000000 1.0400863200 + + ------------------ + Nuclear repulsion energy = 23.5557371815 + ------------------ + + Gaussian basis set + ------------------ + Atom n. 1 + number of shells 10 + ------------------ + s-type shell with K = 8 + Exponents Contraction + 11420.0000000000 0.0005230000 + 1712.0000000000 0.0040450000 + 389.3000000000 0.0207750000 + 110.0000000000 0.0807270000 + 35.5700000000 0.2330740000 + 12.5400000000 0.4335010000 + 4.6440000000 0.3474720000 + 0.5118000000 -0.0085080000 + s-type shell with K = 8 + Exponents Contraction + 11420.0000000000 -0.0001150000 + 1712.0000000000 -0.0008950000 + 389.3000000000 -0.0046240000 + 110.0000000000 -0.0185280000 + 35.5700000000 -0.0573390000 + 12.5400000000 -0.1320760000 + 4.6440000000 -0.1725100000 + 0.5118000000 0.5999440000 + s-type shell with K = 1 + Exponents Contraction + 1.2930000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.1787000000 1.0000000000 + p-type shell with K = 3 + Exponents Contraction + 26.6300000000 0.0146700000 + 5.9480000000 0.0917640000 + 1.7420000000 0.2986830000 + p-type shell with K = 1 + Exponents Contraction + 0.5550000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.1725000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 1.6540000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.4690000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 1.0930000000 1.0000000000 + ------------------ + Atom n. 2 + number of shells 10 + ------------------ + s-type shell with K = 8 + Exponents Contraction + 11420.0000000000 0.0005230000 + 1712.0000000000 0.0040450000 + 389.3000000000 0.0207750000 + 110.0000000000 0.0807270000 + 35.5700000000 0.2330740000 + 12.5400000000 0.4335010000 + 4.6440000000 0.3474720000 + 0.5118000000 -0.0085080000 + s-type shell with K = 8 + Exponents Contraction + 11420.0000000000 -0.0001150000 + 1712.0000000000 -0.0008950000 + 389.3000000000 -0.0046240000 + 110.0000000000 -0.0185280000 + 35.5700000000 -0.0573390000 + 12.5400000000 -0.1320760000 + 4.6440000000 -0.1725100000 + 0.5118000000 0.5999440000 + s-type shell with K = 1 + Exponents Contraction + 1.2930000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.1787000000 1.0000000000 + p-type shell with K = 3 + Exponents Contraction + 26.6300000000 0.0146700000 + 5.9480000000 0.0917640000 + 1.7420000000 0.2986830000 + p-type shell with K = 1 + Exponents Contraction + 0.5550000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.1725000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 1.6540000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.4690000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 1.0930000000 1.0000000000 + ------------------ + Number of shells 20 + ------------------ + + ------------------ + Number of basis functions 70 + ------------------ + + + Nuclear Coordinates (Angstrom) + ------------------------------ + +----------------------------------------------------------------------- + Center Atomic Element Coordinates (Angstroms) + Number X Y Z +----------------------------------------------------------------------- + 1 7 N 0.000000 0.000000 -0.550390 + 2 7 N 0.000000 0.000000 0.550390 +----------------------------------------------------------------------- + + +Nuclear repulsion : +23.555735477 + + Atomic Basis set + ---------------- + +----------------------------------------------------------------------- + # Angular Coordinates (Bohr) Exponents Coefficients + Momentum X Y Z +----------------------------------------------------------------------- + 1-4 S 0.0000 0.0000 -1.0401 1.14200000e+04 5.23000000e-04 + 1.71200000e+03 4.04500000e-03 + 3.89300000e+02 2.07750000e-02 + 1.10000000e+02 8.07270000e-02 + 3.55700000e+01 2.33074000e-01 + 1.25400000e+01 4.33501000e-01 + 4.64400000e+00 3.47472000e-01 + 5.11800000e-01 -8.50800000e-03 + + 1.14200000e+04 -1.15000000e-04 + 1.71200000e+03 -8.95000000e-04 + 3.89300000e+02 -4.62400000e-03 + 1.10000000e+02 -1.85280000e-02 + 3.55700000e+01 -5.73390000e-02 + 1.25400000e+01 -1.32076000e-01 + 4.64400000e+00 -1.72510000e-01 + 5.11800000e-01 5.99944000e-01 + + 1.29300000e+00 1.00000000e+00 + + 1.78700000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 5-13 P 0.0000 0.0000 -1.0401 2.66300000e+01 1.46700000e-02 + 5.94800000e+00 9.17640000e-02 + 1.74200000e+00 2.98683000e-01 + + 5.55000000e-01 1.00000000e+00 + + 1.72500000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 14-25 D 0.0000 0.0000 -1.0401 1.65400000e+00 1.00000000e+00 + + 4.69000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 26-35 F 0.0000 0.0000 -1.0401 1.09300000e+00 1.00000000e+00 + + +----------------------------------------------------------------------- + 36-39 S 0.0000 0.0000 1.0401 1.14200000e+04 5.23000000e-04 + 1.71200000e+03 4.04500000e-03 + 3.89300000e+02 2.07750000e-02 + 1.10000000e+02 8.07270000e-02 + 3.55700000e+01 2.33074000e-01 + 1.25400000e+01 4.33501000e-01 + 4.64400000e+00 3.47472000e-01 + 5.11800000e-01 -8.50800000e-03 + + 1.14200000e+04 -1.15000000e-04 + 1.71200000e+03 -8.95000000e-04 + 3.89300000e+02 -4.62400000e-03 + 1.10000000e+02 -1.85280000e-02 + 3.55700000e+01 -5.73390000e-02 + 1.25400000e+01 -1.32076000e-01 + 4.64400000e+00 -1.72510000e-01 + 5.11800000e-01 5.99944000e-01 + + 1.29300000e+00 1.00000000e+00 + + 1.78700000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 40-48 P 0.0000 0.0000 1.0401 2.66300000e+01 1.46700000e-02 + 5.94800000e+00 9.17640000e-02 + 1.74200000e+00 2.98683000e-01 + + 5.55000000e-01 1.00000000e+00 + + 1.72500000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 49-60 D 0.0000 0.0000 1.0401 1.65400000e+00 1.00000000e+00 + + 4.69000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 61-70 F 0.0000 0.0000 1.0401 1.09300000e+00 1.00000000e+00 + + +----------------------------------------------------------------------- + +210 significant shell pairs computed in 0.087597 seconds +1 +2 +3 +4 +7 +10 +13 +19 +25 +35 +36 +37 +38 +39 +42 +45 +48 +54 +60 +Computed ERIs in 3.842801 seconds + Scaling integrals by 1.0000000000000000 + + Total CPU time for reading integrals = 1.083 seconds + + + ************************************************ + | Restricted Hartree-Fock calculation | + ************************************************ + + + ---------------------------------------------------- + | RHF calculation | + ---------------------------------------------------- + | # | HF energy | Conv | HL Gap | + ---------------------------------------------------- + | 1 | -82.3044568777 | 1.483767 | 0.018127 | + | 2 | -119.0835344953 | 1.194854 | 0.281158 | + | 3 | -109.7069296212 | 0.166276 | 0.703259 | + | 4 | -109.5443735996 | 0.065441 | 0.770614 | + | 5 | -108.9929703778 | 0.005369 | 0.771067 | + | 6 | -108.9702964301 | 0.002159 | 0.770382 | + | 7 | -108.9826714448 | 0.000327 | 0.770395 | + | 8 | -108.9836720155 | 0.000041 | 0.770400 | + | 9 | -108.9834711587 | 0.000003 | 0.770399 | + | 10 | -108.9834823180 | 0.000001 | 0.770399 | + | 11 | -108.9834809587 | 0.000000 | 0.770399 | + ---------------------------------------------------- + + ----------------------------------------- + Summary + ----------------------------------------- + One-electron energy = -194.1420745462 + Kinetic energy = 108.7204014412 + Potential energy = -302.8624759875 + ----------------------------------------- + Two-electron energy = 61.6028564060 + Coulomb energy = 74.7031120194 + Exchange energy = -13.1002556134 + ----------------------------------------- + Electronic energy = -132.5392181402 + Nuclear repulsion = 23.5557371815 + Hartree-Fock energy = -108.9834809587 + ----------------------------------------- + HF HOMO energy (eV) = -16.642013 + HF LUMO energy (eV) = 4.321617 + HF HOMO-LUMO gap (eV) = 20.963630 + ----------------------------------------- + + --------------------------------------- + MO coefficients + --------------------------------------- + 1 2 3 4 5 + 1 0.70418853 0.70423740 -0.02617844 -0.00217716 0.01137833 + 2 -0.00879875 -0.01028638 0.59967752 -0.64932401 0.26745215 + 3 0.03173423 0.03098347 0.08774307 -0.10613327 0.02626771 + 4 -0.00166187 -0.00447976 0.10532255 -0.27823693 0.29790701 + 5 0.00000000 0.00000000 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-2.48448924 0.98150617 + 55 -1.85614347 2.41643095 -1.23348690 -2.22316344 1.98505782 + 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 58 -1.85614347 2.41643095 -1.23348690 -2.22316344 1.98505782 + 59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 60 -3.16244190 3.57796004 -0.97341995 -1.94967916 -4.32846872 + 61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 63 -0.80798552 1.95354080 0.23533267 -0.24371433 -1.91109252 + 64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 68 -0.80798552 1.95354080 0.23533267 -0.24371433 -1.91109252 + 69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 70 -1.01473303 5.59311294 0.09276857 -0.53081909 -2.38291169 + + --------------------------------------- + MO energies + --------------------------------------- + 1 + 1 -15.68397386 + 2 -15.68049672 + 3 -1.46843561 + 4 -0.77927548 + 5 -0.63283370 + 6 -0.61158271 + 7 -0.61158271 + 8 0.15881649 + 9 0.15881649 + 10 0.40163407 + 11 0.41421380 + 12 0.52748383 + 13 0.52748383 + 14 0.54076992 + 15 0.70652080 + 16 0.70652080 + 17 0.72944244 + 18 1.04766437 + 19 1.04766437 + 20 1.05999174 + 21 1.33699456 + 22 1.33699456 + 23 1.51085516 + 24 1.51085516 + 25 1.59438083 + 26 1.86590758 + 27 1.93163335 + 28 1.93163335 + 29 2.02946093 + 30 2.27254297 + 31 2.59223567 + 32 2.59223567 + 33 2.99659994 + 34 3.13230879 + 35 3.13230879 + 36 3.82669115 + 37 3.82669115 + 38 3.95871145 + 39 3.95871145 + 40 3.98174228 + 41 3.98174228 + 42 4.44404643 + 43 4.44404643 + 44 4.52304611 + 45 4.53817552 + 46 4.77046051 + 47 4.77046051 + 48 4.82899332 + 49 4.82899332 + 50 4.90578556 + 51 4.90578556 + 52 4.96267713 + 53 5.30181683 + 54 5.30181683 + 55 5.39420175 + 56 5.39420175 + 57 5.48904632 + 58 5.48904632 + 59 5.67487514 + 60 6.14358053 + 61 6.14358053 + 62 6.28961415 + 63 6.85031840 + 64 6.85031840 + 65 7.16002432 + 66 8.73453724 + 67 10.77008751 + 68 11.59918439 + 69 12.11303980 + 70 21.52193573 + + Total CPU time for RHF = 0.323 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 4.697 seconds + + + ************************************************ + | One-shot G0W0 calculation | + ************************************************ + + + + + + *** Quasiparticle energies obtained by linearization *** + + + ------------------------------------------------------------- + | RPA@G0W0 calculation: singlet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.770399 | 20.963630 | + | 2 | 0.812224 | 22.101742 | + | 3 | 0.812224 | 22.101742 | + | 4 | 0.842819 | 22.934276 | + | 5 | 0.842819 | 22.934276 | + | 6 | 0.990366 | 26.949235 | + | 7 | 1.023380 | 27.847577 | + | 8 | 1.023380 | 27.847577 | + | 9 | 1.034199 | 28.141999 | + | 10 | 1.034199 | 28.141999 | + | 11 | 1.035614 | 28.180492 | + | 12 | 1.035614 | 28.180492 | + | 13 | 1.062968 | 28.924829 | + | 14 | 1.069890 | 29.113194 | + | 15 | 1.139067 | 30.995579 | + | 16 | 1.159500 | 31.551614 | + | 17 | 1.159500 | 31.551614 | + | 18 | 1.168579 | 31.798661 | + | 19 | 1.168579 | 31.798662 | + | 20 | 1.175166 | 31.977898 | + | 21 | 1.175166 | 31.977898 | + | 22 | 1.185471 | 32.258301 | + | 23 | 1.196882 | 32.568814 | + | 24 | 1.206672 | 32.835212 | + | 25 | 1.315774 | 35.804036 | + | 26 | 1.315774 | 35.804036 | + | 27 | 1.318104 | 35.867423 | + | 28 | 1.336518 | 36.368518 | + | 29 | 1.341474 | 36.503358 | + | 30 | 1.341474 | 36.503358 | + | 31 | 1.343604 | 36.561338 | + | 32 | 1.347311 | 36.662189 | + ------------------------------------------------------------- + + ------------------------------------------------------------------------------- + One-shot G0W0 calculation + ------------------------------------------------------------------------------- + | # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) | + ------------------------------------------------------------------------------- + | 1 | -426.782667 | 13.533360 | 0.833545 | -415.502004 | + | 2 | -426.688049 | 13.505069 | 0.833791 | -415.427643 | + | 3 | -39.958168 | 4.570567 | 0.738808 | -36.581397 | + | 4 | -21.205166 | 1.490302 | 0.912649 | -19.845043 | + | 5 | -17.220282 | 0.957128 | 0.931123 | -16.329078 | + | 6 | -16.642013 | -0.445406 | 0.943919 | -17.062440 | + | 7 | -16.642013 | -0.445406 | 0.943919 | -17.062440 | + | 8 | 4.321617 | -1.225976 | 0.955463 | 3.150242 | + | 9 | 4.321617 | -1.225976 | 0.955463 | 3.150242 | + | 10 | 10.929020 | -0.802625 | 0.978843 | 10.143376 | + | 11 | 11.271332 | -0.677416 | 0.982169 | 10.605995 | + | 12 | 14.353566 | -1.065152 | 0.975904 | 13.314080 | + | 13 | 14.353566 | -1.065152 | 0.975904 | 13.314080 | + | 14 | 14.715099 | -0.713826 | 0.980698 | 14.015051 | + | 15 | 19.225410 | -1.804522 | 0.949854 | 17.511378 | + | 16 | 19.225410 | -1.804522 | 0.949854 | 17.511378 | + | 17 | 19.849140 | -0.916361 | 0.971264 | 18.959111 | + | 18 | 28.508400 | -1.046108 | 0.704564 | 27.771349 | + | 19 | 28.508400 | -1.046108 | 0.704564 | 27.771349 | + | 20 | 28.843844 | -2.856975 | 0.911659 | 26.239258 | + | 21 | 36.381475 | -2.162150 | 0.560862 | 35.168807 | + | 22 | 36.381475 | -2.162150 | 0.560862 | 35.168807 | + | 23 | 41.112463 | -2.255244 | 0.853205 | 39.188277 | + | 24 | 41.112463 | -2.255244 | 0.853205 | 39.188277 | + | 25 | 43.385312 | -2.376992 | 0.304077 | 42.662524 | + | 26 | 50.773932 | -3.195835 | 0.279189 | 49.881688 | + | 27 | 52.562421 | -2.992977 | 0.553979 | 50.904375 | + | 28 | 52.562421 | -2.992977 | 0.553979 | 50.904375 | + | 29 | 55.224445 | -5.298389 | 0.136386 | 54.501818 | + | 30 | 61.839044 | -2.745417 | 0.081091 | 61.616416 | + | 31 | 70.538325 | -5.744135 | 0.194765 | 69.419568 | + | 32 | 70.538326 | -5.744135 | 0.194765 | 69.419568 | + | 33 | 81.541638 | -2.680653 | 0.181757 | 81.054411 | + | 34 | 85.234464 | -7.063990 | 0.204954 | 83.786671 | + | 35 | 85.234464 | -7.063990 | 0.204954 | 83.786671 | + | 36 | 104.129570 | -2.911242 | 0.139615 | 103.723117 | + | 37 | 104.129570 | -2.911242 | 0.139615 | 103.723117 | + | 38 | 107.722025 | 0.219160 | 0.356736 | 107.800207 | + | 39 | 107.722025 | 0.219160 | 0.356736 | 107.800207 | + | 40 | 108.348726 | -3.428376 | 0.233527 | 107.548109 | + | 41 | 108.348726 | -3.428376 | 0.233527 | 107.548109 | + | 42 | 120.928663 | -2.478034 | 0.324866 | 120.123633 | + | 43 | 120.928663 | -2.478034 | 0.324866 | 120.123633 | + | 44 | 123.078354 | -2.692674 | 0.453735 | 121.856592 | + | 45 | 123.490046 | -2.587678 | 0.181541 | 123.020276 | + | 46 | 129.810842 | -2.082308 | 0.076939 | 129.650632 | + | 47 | 129.810842 | -2.082308 | 0.076939 | 129.650632 | + | 48 | 131.403601 | -3.903954 | 0.512707 | 129.402015 | + | 49 | 131.403601 | -3.903954 | 0.512707 | 129.402015 | + | 50 | 133.493225 | -0.773691 | 0.058231 | 133.448172 | + | 51 | 133.493225 | -0.773691 | 0.058231 | 133.448172 | + | 52 | 135.041323 | 4.438825 | 0.179522 | 135.838189 | + | 53 | 144.269784 | -8.661457 | 0.110481 | 143.312862 | + | 54 | 144.269784 | -8.661457 | 0.110481 | 143.312862 | + | 55 | 146.783706 | -3.053662 | 0.152579 | 146.317781 | + | 56 | 146.783706 | -3.053662 | 0.152579 | 146.317781 | + | 57 | 149.364558 | -2.375762 | 0.533626 | 148.096791 | + | 58 | 149.364558 | -2.375762 | 0.533626 | 148.096791 | + | 59 | 154.421218 | -3.253161 | 0.081957 | 154.154598 | + | 60 | 167.175341 | -2.514992 | 0.221434 | 166.618435 | + | 61 | 167.175341 | -2.514992 | 0.221435 | 166.618435 | + | 62 | 171.149119 | -9.988714 | 0.127172 | 169.878829 | + | 63 | 186.406658 | -3.325837 | 0.134266 | 185.960113 | + | 64 | 186.406658 | -3.325837 | 0.134266 | 185.960113 | + | 65 | 194.834186 | -1.500570 | 0.078481 | 194.716420 | + | 66 | 237.678865 | 0.221111 | 0.128905 | 237.707367 | + | 67 | 293.069009 | -1.483307 | 0.458664 | 292.388669 | + | 68 | 315.629884 | -1.942785 | 0.287759 | 315.070831 | + | 69 | 329.612602 | -5.477901 | 0.324252 | 327.836380 | + | 70 | 585.641701 | -3.509488 | 0.104403 | 585.275301 | + ------------------------------------------------------------------------------- + G0W0 HOMO energy (eV): -17.062440 + G0W0 LUMO energy (eV): 3.150242 + G0W0 HOMO-LUMO gap (eV): 20.212682 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + Tr@RPA@G0W0 correlation energy (singlet) = -0.4705896733 + Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000 + Tr@RPA@G0W0 correlation energy = -0.4705896733 + Tr@RPA@G0W0 total energy = -109.4540706320 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + | BSE calculation: singlet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.353068 | 9.607483 | + | 2 | 0.364675 | 9.923313 | + | 3 | 0.364675 | 9.923314 | + | 4 | 0.377380 | 10.269042 | + | 5 | 0.377380 | 10.269042 | + | 6 | 0.542092 | 14.751075 | + | 7 | 0.542092 | 14.751076 | + | 8 | 0.552887 | 15.044820 | + | 9 | 0.699191 | 19.025964 | + | 10 | 0.703836 | 19.152366 | + | 11 | 0.703836 | 19.152366 | + | 12 | 0.720578 | 19.607916 | + | 13 | 0.753592 | 20.506292 | + | 14 | 0.753592 | 20.506292 | + | 15 | 0.784868 | 21.357355 | + | 16 | 0.784868 | 21.357355 | + | 17 | 0.799999 | 21.769093 | + | 18 | 0.801162 | 21.800717 | + | 19 | 0.801162 | 21.800717 | + | 20 | 0.801672 | 21.814603 | + | 21 | 0.830332 | 22.594481 | + | 22 | 0.854779 | 23.259718 | + | 23 | 0.854779 | 23.259718 | + | 24 | 0.871994 | 23.728169 | + | 25 | 0.900842 | 24.513162 | + | 26 | 0.900842 | 24.513162 | + | 27 | 0.945402 | 25.725711 | + | 28 | 0.945402 | 25.725711 | + | 29 | 0.955241 | 25.993445 | + | 30 | 0.955908 | 26.011588 | + | 31 | 0.957045 | 26.042513 | + | 32 | 0.957045 | 26.042513 | + ------------------------------------------------------------- + + + -------------------------------- + Excitation n. 1: 9.607483 eV + -------------------------------- + 6 -> 9 = -0.496324 + 7 -> 8 = 0.496324 + + -------------------------------- + Excitation n. 2: 9.923313 eV + -------------------------------- + 5 -> 8 = 0.702034 + 5 -> 15 = 0.076112 + + -------------------------------- + Excitation n. 3: 9.923314 eV + -------------------------------- + 5 -> 9 = 0.702034 + 5 -> 16 = -0.076112 + + -------------------------------- + Excitation n. 4: 10.269042 eV + -------------------------------- + 6 -> 9 = -0.497299 + 7 -> 8 = -0.497299 + + -------------------------------- + Excitation n. 5: 10.269042 eV + -------------------------------- + 6 -> 8 = 0.497299 + 7 -> 9 = -0.497299 + + -------------------------------- + Excitation n. 6: 14.751075 eV + -------------------------------- + 4 -> 8 = -0.703271 + + -------------------------------- + Excitation n. 7: 14.751076 eV + -------------------------------- + 4 -> 9 = 0.703271 + + -------------------------------- + Excitation n. 8: 15.044820 eV + -------------------------------- + 4 -> 10 = 0.129096 + 5 -> 17 = 0.078902 + 5 -> 20 = -0.081112 + 6 -> 8 = 0.494507 + 7 -> 9 = 0.494507 + 6 <- 8 = -0.097992 + 7 <- 9 = -0.097992 + + -------------------------------- + Excitation n. 9: 19.025964 eV + -------------------------------- + 5 -> 10 = -0.698790 + 5 -> 14 = 0.082555 + + -------------------------------- + Excitation n. 10: 19.152366 eV + -------------------------------- + 7 -> 10 = 0.704047 + + --------------------------------------------------------------------------------------------------- + First-order dynamical correction to static Bethe-Salpeter excitation energies + --------------------------------------------------------------------------------------------------- + BSE neutral excitation must be lower than the GW gap = 20.212682 eV + --------------------------------------------------------------------------------------------------- + # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) + --------------------------------------------------------------------------------------------------- + 1 9.607483 9.202956 -0.404527 1.030129 + 2 9.923313 9.503488 -0.419826 1.079637 + 3 9.923314 9.503488 -0.419826 1.079637 + 4 10.269042 9.865711 -0.403331 1.028905 + 5 10.269042 9.865711 -0.403331 1.028905 + 6 14.751075 14.492842 -0.258233 1.010871 + 7 14.751076 14.492842 -0.258233 1.010871 + 8 15.044820 14.946171 -0.098649 0.973819 + 9 19.025964 18.965787 -0.060177 0.935331 + 10 19.152366 19.018474 -0.133892 0.970821 + --------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + | BSE calculation: triplet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.274279 | 7.463520 | + | 2 | 0.299078 | 8.138317 | + | 3 | 0.299078 | 8.138318 | + | 4 | 0.313059 | 8.518780 | + | 5 | 0.313059 | 8.518780 | + | 6 | 0.353068 | 9.607483 | + | 7 | 0.422015 | 11.483622 | + | 8 | 0.422015 | 11.483622 | + | 9 | 0.645891 | 17.575593 | + | 10 | 0.671445 | 18.270945 | + | 11 | 0.671445 | 18.270945 | + | 12 | 0.676579 | 18.410640 | + | 13 | 0.733209 | 19.951641 | + | 14 | 0.733209 | 19.951641 | + | 15 | 0.748216 | 20.360006 | + | 16 | 0.767507 | 20.884925 | + | 17 | 0.767619 | 20.887983 | + | 18 | 0.767619 | 20.887983 | + | 19 | 0.777543 | 21.158022 | + | 20 | 0.777543 | 21.158022 | + | 21 | 0.777602 | 21.159615 | + | 22 | 0.799999 | 21.769093 | + | 23 | 0.838352 | 22.812717 | + | 24 | 0.838352 | 22.812717 | + | 25 | 0.866594 | 23.581222 | + | 26 | 0.874169 | 23.787351 | + | 27 | 0.874169 | 23.787351 | + | 28 | 0.914295 | 24.879225 | + | 29 | 0.936795 | 25.491484 | + | 30 | 0.936795 | 25.491484 | + | 31 | 0.937183 | 25.502045 | + | 32 | 0.937183 | 25.502045 | + ------------------------------------------------------------- + + + -------------------------------- + Excitation n. 1: 7.463520 eV + -------------------------------- + 6 -> 8 = 0.496876 + 6 -> 15 = 0.085894 + 7 -> 9 = 0.496876 + 7 -> 16 = -0.085894 + + -------------------------------- + Excitation n. 2: 8.138317 eV + -------------------------------- + 5 -> 8 = -0.701104 + 5 -> 15 = -0.093800 + + -------------------------------- + Excitation n. 3: 8.138318 eV + -------------------------------- + 5 -> 9 = -0.701104 + 5 -> 16 = 0.093800 + + -------------------------------- + Excitation n. 4: 8.518780 eV + -------------------------------- + 6 -> 8 = -0.098070 + 6 -> 9 = 0.486294 + 6 -> 16 = -0.072562 + 7 -> 8 = 0.486294 + 7 -> 9 = 0.098070 + 7 -> 15 = 0.072562 + + -------------------------------- + Excitation n. 5: 8.518780 eV + -------------------------------- + 6 -> 8 = 0.486294 + 6 -> 9 = 0.098070 + 6 -> 15 = 0.072562 + 7 -> 8 = 0.098070 + 7 -> 9 = -0.486294 + 7 -> 16 = 0.072562 + + -------------------------------- + Excitation n. 6: 9.607483 eV + -------------------------------- + 6 -> 9 = 0.496324 + 7 -> 8 = -0.496324 + + -------------------------------- + Excitation n. 7: 11.483622 eV + -------------------------------- + 4 -> 8 = 0.700316 + 4 -> 15 = 0.095386 + + -------------------------------- + Excitation n. 8: 11.483622 eV + -------------------------------- + 4 -> 9 = 0.700316 + 4 -> 16 = -0.095386 + + -------------------------------- + Excitation n. 9: 17.575593 eV + -------------------------------- + 4 -> 11 = 0.108049 + 5 -> 10 = 0.682622 + 6 -> 12 = 0.089661 + 7 -> 13 = -0.089661 + + -------------------------------- + Excitation n. 10: 18.270945 eV + -------------------------------- + 5 -> 13 = 0.090731 + 7 -> 10 = -0.693060 + 7 -> 14 = 0.091353 + + --------------------------------------------------------------------------------------------------- + First-order dynamical correction to static Bethe-Salpeter excitation energies + --------------------------------------------------------------------------------------------------- + BSE neutral excitation must be lower than the GW gap = 20.212682 eV + --------------------------------------------------------------------------------------------------- + # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) + --------------------------------------------------------------------------------------------------- + 1 7.463520 6.903971 -0.559549 1.129941 + 2 8.138317 7.633360 -0.504957 1.066516 + 3 8.138318 7.633360 -0.504957 1.066516 + 4 8.518780 8.017466 -0.501314 1.096325 + 5 8.518780 8.017466 -0.501314 1.096325 + 6 9.607483 9.202956 -0.404527 1.030129 + 7 11.483622 11.001379 -0.482243 1.000944 + 8 11.483622 11.001379 -0.482244 1.000944 + 9 17.575593 17.357243 -0.218351 0.873305 + 10 18.270945 18.095628 -0.175317 1.029234 + --------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + Tr@BSE@G0W0 correlation energy (singlet) = -0.3780416634 + Tr@BSE@G0W0 correlation energy (triplet) = -0.0878104090 + Tr@BSE@G0W0 correlation energy = -0.4658520724 + Tr@BSE@G0W0 total energy = -109.4493330311 + ------------------------------------------------------------------------------- + + Total CPU time for G0W0 = 47.217 seconds + + Total CPU time for QuAcK = 53.516 seconds + diff --git a/Data/N2_aVDZ_full.out b/Data/N2_aVDZ_full.out new file mode 100644 index 0000000..b9cc74f --- /dev/null +++ b/Data/N2_aVDZ_full.out @@ -0,0 +1,1298 @@ + + ****************************************************************************************** + * QuAcK QuAcK QuAcK * + * __ __ __ __ __ __ __ __ __ * + * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * + * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * + *|--------------------------------------------------------------------------------------|* + ****************************************************************************************** + + ---------------------- + Number of atoms 2 + ---------------------- + + ---------------------- +Number of spin-up electron 7 +Number of spin-down electron 7 + Total number of electron 14 + ---------------------- + + ---------------------- +Number of core electron 0 +Number of Rydberg electron 0 + ---------------------- + + ------------------ + Molecular geometry + ------------------ + Atom n. 1 + Z = 7.0000000000 + Atom coordinates: 0.0000000000 0.0000000000 -1.0400863200 + Atom n. 2 + Z = 7.0000000000 + Atom coordinates: 0.0000000000 0.0000000000 1.0400863200 + + ------------------ + Nuclear repulsion energy = 23.5557371815 + ------------------ + + Gaussian basis set + ------------------ + Atom n. 1 + number of shells 9 + ------------------ + s-type shell with K = 8 + Exponents Contraction + 9046.0000000000 0.0007000000 + 1357.0000000000 0.0053890000 + 309.3000000000 0.0274060000 + 87.7300000000 0.1032070000 + 28.5600000000 0.2787230000 + 10.2100000000 0.4485400000 + 3.8380000000 0.2782380000 + 0.7466000000 0.0154400000 + s-type shell with K = 8 + Exponents Contraction + 9046.0000000000 -0.0001530000 + 1357.0000000000 -0.0012080000 + 309.3000000000 -0.0059920000 + 87.7300000000 -0.0245440000 + 28.5600000000 -0.0674590000 + 10.2100000000 -0.1580780000 + 3.8380000000 -0.1218310000 + 0.7466000000 0.5490030000 + s-type shell with K = 1 + Exponents Contraction + 0.2248000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.0612400000 1.0000000000 + p-type shell with K = 3 + Exponents Contraction + 13.5500000000 0.0399190000 + 2.9170000000 0.2171690000 + 0.7973000000 0.5103190000 + p-type shell with K = 1 + Exponents Contraction + 0.2185000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.0561100000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.8170000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.2300000000 1.0000000000 + ------------------ + Atom n. 2 + number of shells 9 + ------------------ + s-type shell with K = 8 + Exponents Contraction + 9046.0000000000 0.0007000000 + 1357.0000000000 0.0053890000 + 309.3000000000 0.0274060000 + 87.7300000000 0.1032070000 + 28.5600000000 0.2787230000 + 10.2100000000 0.4485400000 + 3.8380000000 0.2782380000 + 0.7466000000 0.0154400000 + s-type shell with K = 8 + Exponents Contraction + 9046.0000000000 -0.0001530000 + 1357.0000000000 -0.0012080000 + 309.3000000000 -0.0059920000 + 87.7300000000 -0.0245440000 + 28.5600000000 -0.0674590000 + 10.2100000000 -0.1580780000 + 3.8380000000 -0.1218310000 + 0.7466000000 0.5490030000 + s-type shell with K = 1 + Exponents Contraction + 0.2248000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.0612400000 1.0000000000 + p-type shell with K = 3 + Exponents Contraction + 13.5500000000 0.0399190000 + 2.9170000000 0.2171690000 + 0.7973000000 0.5103190000 + p-type shell with K = 1 + Exponents Contraction + 0.2185000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.0561100000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.8170000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.2300000000 1.0000000000 + ------------------ + Number of shells 18 + ------------------ + + ------------------ + Number of basis functions 50 + ------------------ + + + Nuclear Coordinates (Angstrom) + ------------------------------ + +----------------------------------------------------------------------- + Center Atomic Element Coordinates (Angstroms) + Number X Y Z +----------------------------------------------------------------------- + 1 7 N 0.000000 0.000000 -0.550390 + 2 7 N 0.000000 0.000000 0.550390 +----------------------------------------------------------------------- + + +Nuclear repulsion : +23.555735477 + + Atomic Basis set + ---------------- + +----------------------------------------------------------------------- + # Angular Coordinates (Bohr) Exponents Coefficients + Momentum X Y Z +----------------------------------------------------------------------- + 1-4 S 0.0000 0.0000 -1.0401 9.04600000e+03 7.00000000e-04 + 1.35700000e+03 5.38900000e-03 + 3.09300000e+02 2.74060000e-02 + 8.77300000e+01 1.03207000e-01 + 2.85600000e+01 2.78723000e-01 + 1.02100000e+01 4.48540000e-01 + 3.83800000e+00 2.78238000e-01 + 7.46600000e-01 1.54400000e-02 + + 9.04600000e+03 -1.53000000e-04 + 1.35700000e+03 -1.20800000e-03 + 3.09300000e+02 -5.99200000e-03 + 8.77300000e+01 -2.45440000e-02 + 2.85600000e+01 -6.74590000e-02 + 1.02100000e+01 -1.58078000e-01 + 3.83800000e+00 -1.21831000e-01 + 7.46600000e-01 5.49003000e-01 + + 2.24800000e-01 1.00000000e+00 + + 6.12400000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 5-13 P 0.0000 0.0000 -1.0401 1.35500000e+01 3.99190000e-02 + 2.91700000e+00 2.17169000e-01 + 7.97300000e-01 5.10319000e-01 + + 2.18500000e-01 1.00000000e+00 + + 5.61100000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 14-25 D 0.0000 0.0000 -1.0401 8.17000000e-01 1.00000000e+00 + + 2.30000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 26-29 S 0.0000 0.0000 1.0401 9.04600000e+03 7.00000000e-04 + 1.35700000e+03 5.38900000e-03 + 3.09300000e+02 2.74060000e-02 + 8.77300000e+01 1.03207000e-01 + 2.85600000e+01 2.78723000e-01 + 1.02100000e+01 4.48540000e-01 + 3.83800000e+00 2.78238000e-01 + 7.46600000e-01 1.54400000e-02 + + 9.04600000e+03 -1.53000000e-04 + 1.35700000e+03 -1.20800000e-03 + 3.09300000e+02 -5.99200000e-03 + 8.77300000e+01 -2.45440000e-02 + 2.85600000e+01 -6.74590000e-02 + 1.02100000e+01 -1.58078000e-01 + 3.83800000e+00 -1.21831000e-01 + 7.46600000e-01 5.49003000e-01 + + 2.24800000e-01 1.00000000e+00 + + 6.12400000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 30-38 P 0.0000 0.0000 1.0401 1.35500000e+01 3.99190000e-02 + 2.91700000e+00 2.17169000e-01 + 7.97300000e-01 5.10319000e-01 + + 2.18500000e-01 1.00000000e+00 + + 5.61100000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 39-50 D 0.0000 0.0000 1.0401 8.17000000e-01 1.00000000e+00 + + 2.30000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + +171 significant shell pairs computed in 0.026491 seconds +1 +2 +3 +4 +7 +10 +13 +19 +25 +26 +27 +28 +29 +32 +35 +38 +44 +Computed ERIs in 1.215628 seconds + Scaling integrals by 1.0000000000000000 + + Total CPU time for reading integrals = 0.304 seconds + + + ************************************************ + | Restricted Hartree-Fock calculation | + ************************************************ + + + ---------------------------------------------------- + | RHF calculation | + ---------------------------------------------------- + | # | HF energy | Conv | HL Gap | + ---------------------------------------------------- + | 1 | -80.2939131657 | 0.793481 | 0.028160 | + | 2 | -123.7110796263 | 1.174405 | 0.162621 | + | 3 | -109.9269842308 | 0.243640 | 0.599874 | + | 4 | -109.4527929109 | 0.066351 | 0.741416 | + | 5 | -108.9267807385 | 0.009561 | 0.718481 | + | 6 | -108.9579534596 | 0.001410 | 0.718074 | + | 7 | -108.9586587067 | 0.000274 | 0.717603 | + | 8 | -108.9607615647 | 0.000017 | 0.717621 | + | 9 | -108.9607031697 | 0.000004 | 0.717619 | + | 10 | -108.9607143163 | 0.000000 | 0.717619 | + | 11 | -108.9607140846 | 0.000000 | 0.717619 | + ---------------------------------------------------- + + ----------------------------------------- + Summary + ----------------------------------------- + One-electron energy = -194.0085648896 + Kinetic energy = 108.6818158240 + Potential energy = -302.6903807136 + ----------------------------------------- + Two-electron energy = 61.4921136234 + Coulomb energy = 74.5776896359 + Exchange energy = -13.0855760125 + ----------------------------------------- + Electronic energy = -132.5164512661 + Nuclear repulsion = 23.5557371815 + Hartree-Fock energy = -108.9607140846 + ----------------------------------------- + HF HOMO energy (eV) = -16.702326 + HF LUMO energy (eV) = 2.825078 + HF HOMO-LUMO gap (eV) = 19.527404 + ----------------------------------------- + + --------------------------------------- + MO coefficients + --------------------------------------- + 1 2 3 4 5 + 1 0.70816186 -0.70890635 0.01761270 -0.00547620 -0.00192631 + 2 0.00591353 -0.00659987 -0.63613678 0.62936805 0.22127497 + 3 -0.00338355 0.01362390 -0.23884701 0.41173538 0.27397890 + 4 -0.00063320 0.00984597 -0.00481596 0.19974174 0.04562925 + 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 7 0.00234386 -0.00302890 -0.32162918 -0.31797176 -0.66826666 + 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 10 -0.00120392 0.00514873 -0.02788918 -0.12723379 -0.20214123 + 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 13 -0.00027475 0.00209127 0.00694093 0.03124319 -0.00132625 + 14 -0.00070246 0.00067523 0.01578209 0.00106034 0.01257804 + 15 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 + 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 17 -0.00070246 0.00067523 0.01578209 0.00106034 0.01257804 + 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 19 -0.00005000 -0.00121094 -0.02770535 -0.01855797 -0.02403903 + 20 0.00136288 -0.00183062 0.01067009 -0.02267476 0.00359968 + 21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 + 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 23 0.00136288 -0.00183062 0.01067009 -0.02267476 0.00359968 + 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 25 0.00003900 0.00021919 0.02220702 -0.02763097 0.00077809 + 26 0.70816187 0.70890635 0.01761270 0.00547620 -0.00192631 + 27 0.00591353 0.00659987 -0.63613678 -0.62936805 0.22127497 + 28 -0.00338355 -0.01362390 -0.23884701 -0.41173538 0.27397890 + 29 -0.00063320 -0.00984597 -0.00481596 -0.19974174 0.04562925 + 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 32 -0.00234386 -0.00302890 0.32162918 -0.31797176 0.66826666 + 33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 35 0.00120392 0.00514873 0.02788918 -0.12723379 0.20214123 + 36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 38 0.00027475 0.00209127 -0.00694093 0.03124319 0.00132625 + 39 -0.00070246 -0.00067523 0.01578209 -0.00106034 0.01257804 + 40 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 + 41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 42 -0.00070246 -0.00067523 0.01578209 -0.00106034 0.01257804 + 43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 44 -0.00005000 0.00121094 -0.02770535 0.01855797 -0.02403903 + 45 0.00136288 0.00183062 0.01067009 0.02267476 0.00359968 + 46 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 + 47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 48 0.00136288 0.00183062 0.01067009 0.02267476 0.00359968 + 49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 50 0.00003900 -0.00021919 0.02220702 0.02763097 0.00077809 + 6 7 8 9 10 + 1 0.00000000 0.00000000 -0.02036844 0.00000000 0.00000000 + 2 0.00000000 0.00000000 0.03855350 0.00000000 0.00000000 + 3 0.00000000 0.00000000 1.61653360 0.00000000 0.00000000 + 4 0.00000000 0.00000000 13.89079774 0.00000000 0.00000000 + 5 0.60155410 -0.18876341 0.00000000 -0.43250091 0.13571333 + 6 -0.18876341 -0.60155410 0.00000000 0.13571333 0.43250090 + 7 0.00000000 0.00000000 -0.03549359 0.00000000 0.00000000 + 8 0.23221282 -0.07286674 0.00000000 -0.35262604 0.11064961 + 9 -0.07286674 -0.23221282 0.00000000 0.11064961 0.35262604 + 10 0.00000000 0.00000000 1.01198812 0.00000000 0.00000000 + 11 0.01233610 -0.00387098 0.00000000 -1.30160701 0.40842788 + 12 -0.00387098 -0.01233610 0.00000000 0.40842788 1.30160701 + 13 0.00000000 0.00000000 4.06992704 0.00000000 0.00000000 + 14 0.00000000 0.00000000 -0.00001998 0.00000000 0.00000000 + 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 16 0.04169120 -0.01308240 0.00000000 0.02057620 -0.00645655 + 17 0.00000000 0.00000000 -0.00001998 0.00000000 0.00000000 + 18 -0.01308240 -0.04169120 0.00000000 -0.00645655 -0.02057620 + 19 0.00000000 0.00000000 -0.01119625 0.00000000 0.00000000 + 20 0.00000000 0.00000000 -0.11878783 0.00000000 0.00000000 + 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 22 0.01585840 -0.00497625 0.00000000 -0.03937784 0.01235627 + 23 0.00000000 0.00000000 -0.11878783 0.00000000 0.00000000 + 24 -0.00497626 -0.01585840 0.00000000 0.01235627 0.03937784 + 25 0.00000000 0.00000000 0.26534188 0.00000000 0.00000000 + 26 0.00000000 0.00000000 0.02036844 0.00000000 0.00000000 + 27 0.00000000 0.00000000 -0.03855350 0.00000000 0.00000000 + 28 0.00000000 0.00000000 -1.61653360 0.00000000 0.00000000 + 29 0.00000000 0.00000000 -13.89079774 0.00000000 0.00000000 + 30 0.60155410 -0.18876341 0.00000000 0.43250091 -0.13571333 + 31 -0.18876341 -0.60155410 0.00000000 -0.13571333 -0.43250090 + 32 0.00000000 0.00000000 -0.03549359 0.00000000 0.00000000 + 33 0.23221282 -0.07286674 0.00000000 0.35262604 -0.11064961 + 34 -0.07286674 -0.23221282 0.00000000 -0.11064961 -0.35262604 + 35 0.00000000 0.00000000 1.01198812 0.00000000 0.00000000 + 36 0.01233610 -0.00387098 0.00000000 1.30160701 -0.40842788 + 37 -0.00387098 -0.01233610 0.00000000 -0.40842788 -1.30160701 + 38 0.00000000 0.00000000 4.06992704 0.00000000 0.00000000 + 39 0.00000000 0.00000000 0.00001998 0.00000000 0.00000000 + 40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 41 -0.04169120 0.01308240 0.00000000 0.02057620 -0.00645655 + 42 0.00000000 0.00000000 0.00001998 0.00000000 0.00000000 + 43 0.01308240 0.04169120 0.00000000 -0.00645655 -0.02057620 + 44 0.00000000 0.00000000 0.01119625 0.00000000 0.00000000 + 45 0.00000000 0.00000000 0.11878783 0.00000000 0.00000000 + 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 47 -0.01585840 0.00497625 0.00000000 -0.03937784 0.01235627 + 48 0.00000000 0.00000000 0.11878783 0.00000000 0.00000000 + 49 0.00497626 0.01585840 0.00000000 0.01235627 0.03937784 + 50 0.00000000 0.00000000 -0.26534188 0.00000000 0.00000000 + 11 12 13 14 15 + 1 -0.05873371 0.00000000 0.00000000 -0.04315623 0.00000000 + 2 -0.32826302 0.00000000 0.00000000 -0.22365812 0.00000000 + 3 -0.13642683 0.00000000 0.00000000 -0.35775645 0.00000000 + 4 1.01423886 0.00000000 0.00000000 0.26322126 0.00000000 + 5 0.00000000 0.14175094 -0.04447976 0.00000000 0.47863766 + 6 0.00000000 -0.04447976 -0.14175094 0.00000000 -0.15018414 + 7 0.13633086 0.00000000 0.00000000 -0.02505561 0.00000000 + 8 0.00000000 0.21767547 -0.06830397 0.00000000 0.41626462 + 9 0.00000000 -0.06830397 -0.21767547 0.00000000 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-0.00000000 1.60154669 0.00000000 + 46 47 48 49 50 + 1 0.00000000 -1.06819369 -0.49521421 -1.36556374 1.91118689 + 2 0.00000000 -4.14962167 -2.26612940 -2.88752063 4.77278326 + 3 0.00000000 2.62074692 -18.59274494 6.98068950 -6.01211474 + 4 0.00000000 0.43318077 2.74673563 0.67346870 -15.14233022 + 5 -0.13037342 0.00000000 0.00000000 0.00000000 0.00000000 + 6 -0.41547252 0.00000000 0.00000000 0.00000000 0.00000000 + 7 0.00000000 -0.37780531 -1.22545119 0.11906007 0.51522750 + 8 0.25226719 0.00000000 0.00000000 0.00000000 0.00000000 + 9 0.80392220 0.00000000 0.00000000 0.00000000 0.00000000 + 10 0.00000000 0.14488395 -11.45938240 -0.22891488 1.11741296 + 11 0.10578525 0.00000000 0.00000000 0.00000000 0.00000000 + 12 0.33711522 0.00000000 0.00000000 0.00000000 0.00000000 + 13 0.00000000 -0.08285738 0.65150933 0.16743992 -3.17487550 + 14 0.00000000 -0.24008930 0.69344351 -1.63348691 1.54087042 + 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 16 -0.34461466 0.00000000 0.00000000 0.00000000 0.00000000 + 17 0.00000000 -0.24008930 0.69344351 -1.63348691 1.54087042 + 18 -1.09821405 0.00000000 0.00000000 0.00000000 0.00000000 + 19 0.00000000 0.74366382 -1.09000354 -1.42025002 2.22306453 + 20 0.00000000 -0.69124247 -0.70987050 -1.61826192 2.96518997 + 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 22 0.26122360 0.00000000 0.00000000 0.00000000 0.00000000 + 23 0.00000000 -0.69124247 -0.70987050 -1.61826192 2.96518997 + 24 0.83246438 0.00000000 0.00000000 0.00000000 0.00000000 + 25 0.00000000 -1.01507586 -3.67916719 -1.82838711 2.91693720 + 26 0.00000000 -1.06819369 0.49521421 -1.36556374 -1.91118689 + 27 0.00000000 -4.14962167 2.26612940 -2.88752063 -4.77278326 + 28 0.00000000 2.62074692 18.59274494 6.98068950 6.01211474 + 29 0.00000000 0.43318077 -2.74673563 0.67346870 15.14233022 + 30 0.13037342 0.00000000 0.00000000 0.00000000 0.00000000 + 31 0.41547252 0.00000000 0.00000000 0.00000000 0.00000000 + 32 0.00000000 0.37780531 -1.22545119 -0.11906007 0.51522750 + 33 -0.25226719 0.00000000 0.00000000 0.00000000 0.00000000 + 34 -0.80392220 0.00000000 0.00000000 0.00000000 0.00000000 + 35 0.00000000 -0.14488396 -11.45938240 0.22891488 1.11741296 + 36 -0.10578525 0.00000000 0.00000000 0.00000000 0.00000000 + 37 -0.33711522 0.00000000 0.00000000 0.00000000 0.00000000 + 38 0.00000000 0.08285738 0.65150933 -0.16743992 -3.17487550 + 39 0.00000000 -0.24008930 -0.69344351 -1.63348691 -1.54087042 + 40 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 + 41 -0.34461466 0.00000000 0.00000000 0.00000000 0.00000000 + 42 0.00000000 -0.24008930 -0.69344351 -1.63348691 -1.54087042 + 43 -1.09821405 0.00000000 0.00000000 0.00000000 0.00000000 + 44 0.00000000 0.74366382 1.09000354 -1.42025002 -2.22306453 + 45 0.00000000 -0.69124247 0.70987050 -1.61826192 -2.96518997 + 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 47 0.26122360 0.00000000 0.00000000 0.00000000 0.00000000 + 48 0.00000000 -0.69124247 0.70987050 -1.61826192 -2.96518997 + 49 0.83246438 0.00000000 0.00000000 0.00000000 0.00000000 + 50 0.00000000 -1.01507586 3.67916719 -1.82838711 -2.91693720 + + --------------------------------------- + MO energies + --------------------------------------- + 1 + 1 -15.69750790 + 2 -15.69413457 + 3 -1.47703567 + 4 -0.78212184 + 5 -0.63377078 + 6 -0.61379917 + 7 -0.61379917 + 8 0.10381969 + 9 0.12372895 + 10 0.12372895 + 11 0.12725086 + 12 0.15048255 + 13 0.15048255 + 14 0.19037002 + 15 0.25238266 + 16 0.25238266 + 17 0.32288349 + 18 0.58596545 + 19 0.58596545 + 20 0.65662026 + 21 0.69652369 + 22 0.77508981 + 23 0.80052262 + 24 0.80052262 + 25 0.86587349 + 26 0.86587349 + 27 0.94105402 + 28 0.98124810 + 29 0.98124810 + 30 1.08458600 + 31 1.08458600 + 32 1.20881903 + 33 1.38401328 + 34 1.38401328 + 35 1.55441570 + 36 1.70403411 + 37 2.22261034 + 38 2.22261035 + 39 2.24541005 + 40 2.24541005 + 41 2.45350320 + 42 2.65087660 + 43 2.65087660 + 44 3.01932419 + 45 3.13097509 + 46 3.13097509 + 47 3.23114153 + 48 3.38147395 + 49 6.23899457 + 50 7.15780722 + + Total CPU time for RHF = 0.089 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 0.845 seconds + + + ************************************************ + | One-shot G0W0 calculation | + ************************************************ + + + + + + *** Quasiparticle energies obtained by linearization *** + + + ------------------------------------------------------------- + | RPA@G0W0 calculation: singlet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.718556 | 19.552905 | + | 2 | 0.718556 | 19.552905 | + | 3 | 0.737528 | 20.069162 | + | 4 | 0.740546 | 20.151297 | + | 5 | 0.744503 | 20.258969 | + | 6 | 0.744503 | 20.258969 | + | 7 | 0.757842 | 20.621931 | + | 8 | 0.757842 | 20.621931 | + | 9 | 0.764282 | 20.797165 | + | 10 | 0.768358 | 20.908093 | + | 11 | 0.768786 | 20.919733 | + | 12 | 0.768786 | 20.919733 | + | 13 | 0.783776 | 21.327641 | + | 14 | 0.783776 | 21.327641 | + | 15 | 0.787348 | 21.424829 | + | 16 | 0.787348 | 21.424829 | + | 17 | 0.792001 | 21.551440 | + | 18 | 0.800596 | 21.785326 | + | 19 | 0.809610 | 22.030598 | + | 20 | 0.809610 | 22.030598 | + | 21 | 0.828519 | 22.545162 | + | 22 | 0.866182 | 23.570008 | + | 23 | 0.891675 | 24.263700 | + | 24 | 0.896377 | 24.391665 | + | 25 | 0.896377 | 24.391665 | + | 26 | 0.913922 | 24.869084 | + | 27 | 0.916259 | 24.932667 | + | 28 | 0.916259 | 24.932667 | + | 29 | 0.934060 | 25.417057 | + | 30 | 0.934060 | 25.417057 | + | 31 | 0.940820 | 25.601025 | + | 32 | 0.940820 | 25.601025 | + ------------------------------------------------------------- + + ------------------------------------------------------------------------------- + One-shot G0W0 calculation + ------------------------------------------------------------------------------- + | # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) | + ------------------------------------------------------------------------------- + | 1 | -427.150947 | 12.892935 | 0.826965 | -416.488947 | + | 2 | -427.059154 | 12.870108 | 0.827595 | -416.407915 | + | 3 | -40.192188 | 4.763812 | 0.551195 | -37.566398 | + | 4 | -21.282619 | 1.854114 | 0.909794 | -19.595758 | + | 5 | -17.245781 | 1.336853 | 0.929108 | -16.003701 | + | 6 | -16.702326 | -0.096223 | 0.941945 | -16.792963 | + | 7 | -16.702326 | -0.096223 | 0.941945 | -16.792963 | + | 8 | 2.825078 | -0.131772 | 0.995882 | 2.693848 | + | 9 | 3.366836 | -0.545637 | 0.972303 | 2.836312 | + | 10 | 3.366836 | -0.545637 | 0.972303 | 2.836312 | + | 11 | 3.462672 | -0.248813 | 0.991119 | 3.216069 | + | 12 | 4.094839 | -0.232753 | 0.993503 | 3.863598 | + | 13 | 4.094839 | -0.232753 | 0.993503 | 3.863598 | + | 14 | 5.180232 | -0.184423 | 0.994815 | 4.996765 | + | 15 | 6.867682 | -0.724125 | 0.968900 | 6.166077 | + | 16 | 6.867682 | -0.724125 | 0.968900 | 6.166077 | + | 17 | 8.786107 | -0.273655 | 0.991263 | 8.514844 | + | 18 | 15.944932 | -0.573093 | 0.979696 | 15.383475 | + | 19 | 15.944932 | -0.573093 | 0.979696 | 15.383475 | + | 20 | 17.867547 | -0.823996 | 0.976816 | 17.062655 | + | 21 | 18.953375 | -1.214659 | 0.961547 | 17.785424 | + | 22 | 21.091268 | -1.151899 | 0.957396 | 19.988445 | + | 23 | 21.783330 | -0.969006 | 0.941249 | 20.871255 | + | 24 | 21.783330 | -0.969006 | 0.941249 | 20.871255 | + | 25 | 23.561618 | -1.016393 | 0.683777 | 22.866632 | + | 26 | 23.561618 | -1.016393 | 0.683777 | 22.866632 | + | 27 | 25.607384 | -1.045780 | 0.571233 | 25.010000 | + | 28 | 26.701121 | -1.815781 | 0.729254 | 25.376955 | + | 29 | 26.701121 | -1.815781 | 0.729254 | 25.376955 | + | 30 | 29.513088 | -2.715081 | 0.787330 | 27.375425 | + | 31 | 29.513088 | -2.715081 | 0.787330 | 27.375425 | + | 32 | 32.893641 | -2.538875 | 0.484691 | 31.663073 | + | 33 | 37.660920 | -1.946175 | 0.500268 | 36.687311 | + | 34 | 37.660920 | -1.946175 | 0.500268 | 36.687311 | + | 35 | 42.297806 | -2.050358 | 0.431453 | 41.413173 | + | 36 | 46.369130 | -2.263669 | 0.437716 | 45.378286 | + | 37 | 60.480308 | -3.408143 | 0.120593 | 60.069309 | + | 38 | 60.480308 | -3.408143 | 0.120593 | 60.069309 | + | 39 | 61.100720 | -1.613983 | 0.642597 | 60.063578 | + | 40 | 61.100720 | -1.613983 | 0.642597 | 60.063578 | + | 41 | 66.763223 | -1.377687 | 0.343241 | 66.290344 | + | 42 | 72.134027 | -2.897511 | 0.424622 | 70.903679 | + | 43 | 72.134027 | -2.897511 | 0.424622 | 70.903679 | + | 44 | 82.159996 | -1.007036 | 0.057638 | 82.101952 | + | 45 | 85.198172 | -1.456867 | 0.084928 | 85.074442 | + | 46 | 85.198172 | -1.456867 | 0.084928 | 85.074442 | + | 47 | 87.923840 | -2.723515 | 0.300756 | 87.104725 | + | 48 | 92.014593 | -7.021467 | 0.049787 | 91.665015 | + | 49 | 169.771690 | 2.743705 | 0.117024 | 170.092768 | + | 50 | 194.773855 | -2.102989 | 0.319819 | 194.101280 | + ------------------------------------------------------------------------------- + G0W0 HOMO energy (eV): -16.792963 + G0W0 LUMO energy (eV): 2.693848 + G0W0 HOMO-LUMO gap (eV): 19.486811 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + Tr@RPA@G0W0 correlation energy (singlet) = -0.3594321882 + Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000 + Tr@RPA@G0W0 correlation energy = -0.3594321882 + Tr@RPA@G0W0 total energy = -109.3201462728 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + | BSE calculation: singlet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.365781 | 9.953410 | + | 2 | 0.374113 | 10.180128 | + | 3 | 0.374113 | 10.180128 | + | 4 | 0.388298 | 10.566117 | + | 5 | 0.388298 | 10.566117 | + | 6 | 0.504101 | 13.717293 | + | 7 | 0.507220 | 13.802160 | + | 8 | 0.517072 | 14.070245 | + | 9 | 0.517072 | 14.070245 | + | 10 | 0.522665 | 14.222432 | + | 11 | 0.522665 | 14.222432 | + | 12 | 0.533276 | 14.511183 | + | 13 | 0.545437 | 14.842086 | + | 14 | 0.545437 | 14.842086 | + | 15 | 0.545871 | 14.853906 | + | 16 | 0.545871 | 14.853906 | + | 17 | 0.547948 | 14.910430 | + | 18 | 0.548012 | 14.912175 | + | 19 | 0.548012 | 14.912175 | + | 20 | 0.558485 | 15.197150 | + | 21 | 0.580200 | 15.788034 | + | 22 | 0.588027 | 16.001024 | + | 23 | 0.588027 | 16.001024 | + | 24 | 0.602150 | 16.385341 | + | 25 | 0.602150 | 16.385341 | + | 26 | 0.619708 | 16.863112 | + | 27 | 0.619799 | 16.865599 | + | 28 | 0.619799 | 16.865599 | + | 29 | 0.626006 | 17.034495 | + | 30 | 0.653740 | 17.789182 | + | 31 | 0.655872 | 17.847196 | + | 32 | 0.655872 | 17.847196 | + ------------------------------------------------------------- + + + -------------------------------- + Excitation n. 1: 9.953410 eV + -------------------------------- + 6 -> 10 = -0.434682 + 6 -> 16 = 0.245826 + 7 -> 9 = 0.434682 + 7 -> 15 = -0.245826 + + -------------------------------- + Excitation n. 2: 10.180128 eV + -------------------------------- + 5 -> 9 = 0.629008 + 5 -> 15 = -0.318485 + + -------------------------------- + Excitation n. 3: 10.180128 eV + -------------------------------- + 5 -> 10 = 0.629008 + 5 -> 16 = -0.318485 + + -------------------------------- + Excitation n. 4: 10.566117 eV + -------------------------------- + 6 -> 9 = -0.230739 + 6 -> 10 = -0.378118 + 6 -> 15 = 0.120210 + 6 -> 16 = 0.196996 + 7 -> 9 = -0.378118 + 7 -> 10 = 0.230739 + 7 -> 15 = 0.196996 + 7 -> 16 = -0.120210 + + -------------------------------- + Excitation n. 5: 10.566117 eV + -------------------------------- + 6 -> 9 = -0.378118 + 6 -> 10 = 0.230739 + 6 -> 15 = 0.196996 + 6 -> 16 = -0.120210 + 7 -> 9 = 0.230739 + 7 -> 10 = 0.378118 + 7 -> 15 = -0.120210 + 7 -> 16 = -0.196996 + + -------------------------------- + Excitation n. 6: 13.717293 eV + -------------------------------- + 5 -> 11 = 0.673675 + 5 -> 14 = 0.175255 + 6 -> 12 = 0.072660 + 7 -> 13 = 0.072660 + + -------------------------------- + Excitation n. 7: 13.802160 eV + -------------------------------- + 4 -> 11 = -0.141986 + 5 -> 8 = 0.623099 + 5 -> 17 = 0.133746 + 6 -> 9 = 0.191890 + 7 -> 10 = 0.191890 + + -------------------------------- + Excitation n. 8: 14.070245 eV + -------------------------------- + 5 -> 13 = -0.363651 + 7 -> 11 = 0.572061 + 7 -> 14 = 0.183755 + + -------------------------------- + Excitation n. 9: 14.070245 eV + -------------------------------- + 5 -> 12 = 0.363651 + 6 -> 11 = -0.572061 + 6 -> 14 = -0.183755 + + -------------------------------- + Excitation n. 10: 14.222432 eV + -------------------------------- + 5 -> 13 = 0.601830 + 7 -> 11 = 0.346092 + 7 -> 14 = 0.113858 + + --------------------------------------------------------------------------------------------------- + First-order dynamical correction to static Bethe-Salpeter excitation energies + --------------------------------------------------------------------------------------------------- + BSE neutral excitation must be lower than the GW gap = 19.486811 eV + --------------------------------------------------------------------------------------------------- + # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) + --------------------------------------------------------------------------------------------------- + 1 9.953410 9.508153 -0.445257 1.052741 + 2 10.180128 9.770211 -0.409917 1.058647 + 3 10.180128 9.770211 -0.409917 1.058647 + 4 10.566117 10.166522 -0.399595 0.973597 + 5 10.566117 10.166522 -0.399595 0.973597 + 6 13.717293 13.673745 -0.043547 1.001594 + 7 13.802160 13.725222 -0.076938 0.997125 + 8 14.070245 14.021698 -0.048547 1.008971 + 9 14.070245 14.021698 -0.048547 1.008971 + 10 14.222432 14.194650 -0.027782 1.008483 + --------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + | BSE calculation: triplet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.284839 | 7.750854 | + | 2 | 0.309464 | 8.420944 | + | 3 | 0.309464 | 8.420944 | + | 4 | 0.325661 | 8.861691 | + | 5 | 0.325661 | 8.861691 | + | 6 | 0.365781 | 9.953410 | + | 7 | 0.433773 | 11.803556 | + | 8 | 0.433773 | 11.803556 | + | 9 | 0.472303 | 12.852020 | + | 10 | 0.498668 | 13.569459 | + | 11 | 0.502748 | 13.680482 | + | 12 | 0.502748 | 13.680482 | + | 13 | 0.521136 | 14.180825 | + | 14 | 0.521136 | 14.180825 | + | 15 | 0.531221 | 14.455261 | + | 16 | 0.538744 | 14.659970 | + | 17 | 0.538744 | 14.659970 | + | 18 | 0.541389 | 14.731951 | + | 19 | 0.541389 | 14.731951 | + | 20 | 0.547948 | 14.910430 | + | 21 | 0.559387 | 15.221704 | + | 22 | 0.581404 | 15.820822 | + | 23 | 0.581404 | 15.820822 | + | 24 | 0.594618 | 16.180371 | + | 25 | 0.594618 | 16.180371 | + | 26 | 0.601172 | 16.358726 | + | 27 | 0.613246 | 16.687284 | + | 28 | 0.613246 | 16.687284 | + | 29 | 0.616544 | 16.777017 | + | 30 | 0.619708 | 16.863112 | + | 31 | 0.646166 | 17.583081 | + | 32 | 0.652541 | 17.756548 | + ------------------------------------------------------------- + + + -------------------------------- + Excitation n. 1: 7.750854 eV + -------------------------------- + 6 -> 9 = 0.418834 + 6 -> 15 = -0.276289 + 7 -> 10 = 0.418834 + 7 -> 16 = -0.276289 + + -------------------------------- + Excitation n. 2: 8.420944 eV + -------------------------------- + 5 -> 9 = 0.608402 + 5 -> 15 = -0.357920 + + -------------------------------- + Excitation n. 3: 8.420944 eV + -------------------------------- + 5 -> 10 = 0.608402 + 5 -> 16 = -0.357920 + + -------------------------------- + Excitation n. 4: 8.861691 eV + -------------------------------- + 6 -> 9 = -0.109013 + 6 -> 10 = 0.411717 + 6 -> 16 = -0.253094 + 7 -> 9 = 0.411717 + 7 -> 10 = 0.109013 + 7 -> 15 = -0.253094 + + -------------------------------- + Excitation n. 5: 8.861691 eV + -------------------------------- + 6 -> 9 = -0.411717 + 6 -> 10 = -0.109013 + 6 -> 15 = 0.253094 + 7 -> 9 = -0.109013 + 7 -> 10 = 0.411717 + 7 -> 16 = -0.253094 + + -------------------------------- + Excitation n. 6: 9.953410 eV + -------------------------------- + 6 -> 10 = -0.434682 + 6 -> 16 = 0.245826 + 7 -> 9 = 0.434682 + 7 -> 15 = -0.245826 + + -------------------------------- + Excitation n. 7: 11.803556 eV + -------------------------------- + 4 -> 9 = -0.602825 + 4 -> 15 = 0.361250 + + -------------------------------- + Excitation n. 8: 11.803556 eV + -------------------------------- + 4 -> 10 = -0.602825 + 4 -> 16 = 0.361250 + + -------------------------------- + Excitation n. 9: 12.852020 eV + -------------------------------- + 4 -> 8 = -0.089352 + 5 -> 11 = 0.656632 + 5 -> 14 = 0.166357 + 6 -> 12 = -0.100809 + 7 -> 13 = -0.100809 + + -------------------------------- + Excitation n. 10: 13.569459 eV + -------------------------------- + 4 -> 11 = -0.155318 + 5 -> 8 = 0.662109 + 5 -> 17 = 0.170026 + + --------------------------------------------------------------------------------------------------- + First-order dynamical correction to static Bethe-Salpeter excitation energies + --------------------------------------------------------------------------------------------------- + BSE neutral excitation must be lower than the GW gap = 19.486811 eV + --------------------------------------------------------------------------------------------------- + # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) + --------------------------------------------------------------------------------------------------- + 1 7.750854 6.434566 -1.316288 1.834499 + 2 8.420944 7.887522 -0.533422 1.071353 + 3 8.420944 7.887522 -0.533422 1.071353 + 4 8.861691 8.312612 -0.549079 1.067826 + 5 8.861691 8.312612 -0.549079 1.067826 + 6 9.953410 9.508153 -0.445257 1.052741 + 7 11.803556 11.287905 -0.515651 1.004720 + 8 11.803556 11.287905 -0.515651 1.004720 + 9 12.852020 12.733700 -0.118320 1.021248 + 10 13.569459 13.469231 -0.100228 1.024533 + --------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + Tr@BSE@G0W0 correlation energy (singlet) = -0.3135349904 + Tr@BSE@G0W0 correlation energy (triplet) = -0.0639764343 + Tr@BSE@G0W0 correlation energy = -0.3775114247 + Tr@BSE@G0W0 total energy = -109.3382255093 + ------------------------------------------------------------------------------- + + Total CPU time for G0W0 = 10.983 seconds + + Total CPU time for QuAcK = 12.263 seconds + diff --git a/Data/N2_aVQZ_full.out b/Data/N2_aVQZ_full.out new file mode 100644 index 0000000..31d5a24 --- /dev/null +++ b/Data/N2_aVQZ_full.out @@ -0,0 +1,10139 @@ + + ****************************************************************************************** + * QuAcK QuAcK QuAcK * + * __ __ __ __ __ __ __ __ __ * + * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * + * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * + *|--------------------------------------------------------------------------------------|* + ****************************************************************************************** + + ---------------------- + Number of atoms 2 + ---------------------- + + ---------------------- +Number of spin-up electron 7 +Number of spin-down electron 7 + Total number of electron 14 + ---------------------- + + ---------------------- +Number of core electron 0 +Number of Rydberg electron 0 + ---------------------- + + ------------------ + Molecular geometry + ------------------ + Atom n. 1 + Z = 7.0000000000 + Atom coordinates: 0.0000000000 0.0000000000 -1.0400863200 + Atom n. 2 + Z = 7.0000000000 + Atom coordinates: 0.0000000000 0.0000000000 1.0400863200 + + ------------------ + Nuclear repulsion energy = 23.5557371815 + ------------------ + + Gaussian basis set + ------------------ + Atom n. 1 + number of shells 20 + ------------------ + s-type shell with K = 9 + Exponents Contraction + 45840.0000000000 0.0000920000 + 6868.0000000000 0.0007170000 + 1563.0000000000 0.0037490000 + 442.4000000000 0.0155320000 + 144.3000000000 0.0531460000 + 52.1800000000 0.1467870000 + 20.3400000000 0.3046630000 + 8.3810000000 0.3976840000 + 3.5290000000 0.2176410000 + s-type shell with K = 9 + Exponents Contraction + 45840.0000000000 -0.0000200000 + 6868.0000000000 -0.0001590000 + 1563.0000000000 -0.0008240000 + 442.4000000000 -0.0034780000 + 144.3000000000 -0.0119660000 + 52.1800000000 -0.0353880000 + 20.3400000000 -0.0800770000 + 8.3810000000 -0.1467220000 + 3.5290000000 -0.1163600000 + s-type shell with K = 1 + Exponents Contraction + 1.0540000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.4118000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.1552000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.0546400000 1.0000000000 + p-type shell with K = 3 + Exponents Contraction + 49.3300000000 0.0055330000 + 11.3700000000 0.0379620000 + 3.4350000000 0.1490280000 + p-type shell with K = 1 + Exponents Contraction + 1.1820000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.4173000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.1428000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.0440200000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 2.8370000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.9680000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.3350000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.1110000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 2.0270000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 0.6850000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 0.2450000000 1.0000000000 + g-type shell with K = 1 + Exponents Contraction + 1.4270000000 1.0000000000 + g-type shell with K = 1 + Exponents Contraction + 0.5590000000 1.0000000000 + ------------------ + Atom n. 2 + number of shells 20 + ------------------ + s-type shell with K = 9 + Exponents Contraction + 45840.0000000000 0.0000920000 + 6868.0000000000 0.0007170000 + 1563.0000000000 0.0037490000 + 442.4000000000 0.0155320000 + 144.3000000000 0.0531460000 + 52.1800000000 0.1467870000 + 20.3400000000 0.3046630000 + 8.3810000000 0.3976840000 + 3.5290000000 0.2176410000 + s-type shell with K = 9 + Exponents Contraction + 45840.0000000000 -0.0000200000 + 6868.0000000000 -0.0001590000 + 1563.0000000000 -0.0008240000 + 442.4000000000 -0.0034780000 + 144.3000000000 -0.0119660000 + 52.1800000000 -0.0353880000 + 20.3400000000 -0.0800770000 + 8.3810000000 -0.1467220000 + 3.5290000000 -0.1163600000 + s-type shell with K = 1 + Exponents Contraction + 1.0540000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.4118000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.1552000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.0546400000 1.0000000000 + p-type shell with K = 3 + Exponents Contraction + 49.3300000000 0.0055330000 + 11.3700000000 0.0379620000 + 3.4350000000 0.1490280000 + p-type shell with K = 1 + Exponents Contraction + 1.1820000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.4173000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.1428000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.0440200000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 2.8370000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.9680000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.3350000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.1110000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 2.0270000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 0.6850000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 0.2450000000 1.0000000000 + g-type shell with K = 1 + Exponents Contraction + 1.4270000000 1.0000000000 + g-type shell with K = 1 + Exponents Contraction + 0.5590000000 1.0000000000 + ------------------ + Number of shells 40 + ------------------ + + ------------------ + Number of basis functions 210 + ------------------ + + + Nuclear Coordinates (Angstrom) + ------------------------------ + +----------------------------------------------------------------------- + Center Atomic Element Coordinates (Angstroms) + Number X Y Z +----------------------------------------------------------------------- + 1 7 N 0.000000 0.000000 -0.550390 + 2 7 N 0.000000 0.000000 0.550390 +----------------------------------------------------------------------- + + +Nuclear repulsion : +23.555735477 + + Atomic Basis set + ---------------- + +----------------------------------------------------------------------- + # Angular Coordinates (Bohr) Exponents Coefficients + Momentum X Y Z +----------------------------------------------------------------------- + 1-6 S 0.0000 0.0000 -1.0401 4.58400000e+04 9.20000000e-05 + 6.86800000e+03 7.17000000e-04 + 1.56300000e+03 3.74900000e-03 + 4.42400000e+02 1.55320000e-02 + 1.44300000e+02 5.31460000e-02 + 5.21800000e+01 1.46787000e-01 + 2.03400000e+01 3.04663000e-01 + 8.38100000e+00 3.97684000e-01 + 3.52900000e+00 2.17641000e-01 + + 4.58400000e+04 -2.00000000e-05 + 6.86800000e+03 -1.59000000e-04 + 1.56300000e+03 -8.24000000e-04 + 4.42400000e+02 -3.47800000e-03 + 1.44300000e+02 -1.19660000e-02 + 5.21800000e+01 -3.53880000e-02 + 2.03400000e+01 -8.00770000e-02 + 8.38100000e+00 -1.46722000e-01 + 3.52900000e+00 -1.16360000e-01 + + 1.05400000e+00 1.00000000e+00 + + 4.11800000e-01 1.00000000e+00 + + 1.55200000e-01 1.00000000e+00 + + 5.46400000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 7-21 P 0.0000 0.0000 -1.0401 4.93300000e+01 5.53300000e-03 + 1.13700000e+01 3.79620000e-02 + 3.43500000e+00 1.49028000e-01 + + 1.18200000e+00 1.00000000e+00 + + 4.17300000e-01 1.00000000e+00 + + 1.42800000e-01 1.00000000e+00 + + 4.40200000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 22-45 D 0.0000 0.0000 -1.0401 2.83700000e+00 1.00000000e+00 + + 9.68000000e-01 1.00000000e+00 + + 3.35000000e-01 1.00000000e+00 + + 1.11000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 46-75 F 0.0000 0.0000 -1.0401 2.02700000e+00 1.00000000e+00 + + 6.85000000e-01 1.00000000e+00 + + 2.45000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 76-105G 0.0000 0.0000 -1.0401 1.42700000e+00 1.00000000e+00 + + 5.59000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- +106-111S 0.0000 0.0000 1.0401 4.58400000e+04 9.20000000e-05 + 6.86800000e+03 7.17000000e-04 + 1.56300000e+03 3.74900000e-03 + 4.42400000e+02 1.55320000e-02 + 1.44300000e+02 5.31460000e-02 + 5.21800000e+01 1.46787000e-01 + 2.03400000e+01 3.04663000e-01 + 8.38100000e+00 3.97684000e-01 + 3.52900000e+00 2.17641000e-01 + + 4.58400000e+04 -2.00000000e-05 + 6.86800000e+03 -1.59000000e-04 + 1.56300000e+03 -8.24000000e-04 + 4.42400000e+02 -3.47800000e-03 + 1.44300000e+02 -1.19660000e-02 + 5.21800000e+01 -3.53880000e-02 + 2.03400000e+01 -8.00770000e-02 + 8.38100000e+00 -1.46722000e-01 + 3.52900000e+00 -1.16360000e-01 + + 1.05400000e+00 1.00000000e+00 + + 4.11800000e-01 1.00000000e+00 + + 1.55200000e-01 1.00000000e+00 + + 5.46400000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- +112-126P 0.0000 0.0000 1.0401 4.93300000e+01 5.53300000e-03 + 1.13700000e+01 3.79620000e-02 + 3.43500000e+00 1.49028000e-01 + + 1.18200000e+00 1.00000000e+00 + + 4.17300000e-01 1.00000000e+00 + + 1.42800000e-01 1.00000000e+00 + + 4.40200000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- +127-150D 0.0000 0.0000 1.0401 2.83700000e+00 1.00000000e+00 + + 9.68000000e-01 1.00000000e+00 + + 3.35000000e-01 1.00000000e+00 + + 1.11000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- +151-180F 0.0000 0.0000 1.0401 2.02700000e+00 1.00000000e+00 + + 6.85000000e-01 1.00000000e+00 + + 2.45000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- +181-210G 0.0000 0.0000 1.0401 1.42700000e+00 1.00000000e+00 + + 5.59000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + +820 significant shell pairs computed in 1.459840 seconds +1 +2 +3 +4 +5 +6 +9 +12 +15 +18 +21 +27 +33 +39 +45 +55 +65 +75 +90 +105 +106 +107 +108 +109 +110 +111 +114 +117 +120 +123 +126 +132 +138 +144 +150 +160 +170 +180 +195 +Computed ERIs in 215.080804 seconds + Scaling integrals by 1.0000000000000000 + + Total CPU time for reading integrals = 83.538 seconds + + + ************************************************ + | Restricted Hartree-Fock calculation | + ************************************************ + + + ---------------------------------------------------- + | RHF calculation | + ---------------------------------------------------- + | # | HF energy | Conv | HL Gap | + ---------------------------------------------------- + | 1 | -68.7670985025 | 1.618279 | 0.000068 | + | 2 | -135.3970551722 | 1.587817 | 0.157358 | + | 3 | -108.0710009800 | 0.261640 | 0.751976 | + | 4 | -108.5438431363 | 0.098224 | 0.709410 | + | 5 | -108.8267750513 | 0.023211 | 0.685756 | + | 6 | -108.9446684945 | 0.006709 | 0.677761 | + | 7 | -108.9920611702 | 0.000831 | 0.678659 | + | 8 | -108.9915358680 | 0.000101 | 0.678809 | + | 9 | -108.9911721097 | 0.000014 | 0.678821 | + | 10 | -108.9911978918 | 0.000002 | 0.678822 | + | 11 | -108.9911993569 | 0.000000 | 0.678822 | + | 12 | -108.9912005910 | 0.000000 | 0.678822 | + ---------------------------------------------------- + + ----------------------------------------- + Summary + ----------------------------------------- + One-electron energy = -194.1448904217 + Kinetic energy = 108.7441843185 + Potential energy = -302.8890747403 + ----------------------------------------- + Two-electron energy = 61.5979526492 + Coulomb energy = 74.6976030412 + Exchange energy = -13.0996503920 + ----------------------------------------- + Electronic energy = -132.5469377725 + Nuclear repulsion = 23.5557371815 + Hartree-Fock energy = -108.9912005910 + ----------------------------------------- + HF HOMO energy (eV) = -16.675724 + HF LUMO energy (eV) = 1.795956 + HF HOMO-LUMO gap (eV) = 18.471680 + ----------------------------------------- + + --------------------------------------- + MO coefficients + --------------------------------------- + 1 2 3 4 5 + 1 0.70851001 -0.70858910 0.00986556 0.00082587 0.00060023 + 2 0.00710790 -0.00572359 -0.65598802 -0.63798800 0.22771001 + 3 0.01547600 -0.01597339 -0.17276376 -0.17900406 0.06168643 + 4 -0.00594558 -0.00317908 -0.35203852 -0.42834531 0.16139616 + 5 0.00222058 -0.00062725 -0.02655039 -0.25207923 0.15129519 + 6 0.00023255 -0.00380993 0.00135356 0.03070631 0.01538309 + 7 0.00000000 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1.49891337 + 66 1.74006534 + 67 1.79428278 + 68 1.86069596 + 69 1.86069596 + 70 1.94206297 + 71 1.94206297 + 72 1.98150144 + 73 1.98150144 + 74 2.17570114 + 75 2.17570114 + 76 2.23046758 + 77 2.23046758 + 78 2.29672192 + 79 2.47044107 + 80 2.54052711 + 81 2.54052711 + 82 2.65879431 + 83 2.65879431 + 84 2.70399843 + 85 2.81160651 + 86 2.81160651 + 87 2.87009125 + 88 2.98373621 + 89 3.06884445 + 90 3.06884445 + 91 3.10097230 + 92 3.10097230 + 93 3.12315173 + 94 3.12315173 + 95 3.13289935 + 96 3.13289935 + 97 3.13561586 + 98 3.13561586 + 99 3.13933017 + 100 3.13933017 + 101 3.14393739 + 102 3.33328084 + 103 3.33328084 + 104 3.42044925 + 105 3.56777993 + 106 3.60468948 + 107 3.60468948 + 108 3.64827291 + 109 3.64827291 + 110 3.88321605 + 111 3.88321605 + 112 3.90140303 + 113 3.90140303 + 114 3.94003263 + 115 3.94003263 + 116 4.14757508 + 117 4.14757508 + 118 4.21630277 + 119 4.24490633 + 120 4.24490633 + 121 4.32743449 + 122 4.32743449 + 123 4.47136788 + 124 4.56827508 + 125 4.75006644 + 126 5.15924520 + 127 5.16235624 + 128 5.16235624 + 129 5.20171152 + 130 5.20171152 + 131 5.49563328 + 132 5.79389895 + 133 5.79389895 + 134 6.30732842 + 135 6.70818295 + 136 7.01159726 + 137 7.01159726 + 138 7.75088958 + 139 7.75088958 + 140 7.84774877 + 141 7.92603485 + 142 7.92603485 + 143 8.03159495 + 144 8.03159495 + 145 8.35414789 + 146 8.35414789 + 147 8.39582377 + 148 8.39582377 + 149 8.52608628 + 150 8.55630641 + 151 8.55630641 + 152 8.81908610 + 153 8.81908610 + 154 8.82893018 + 155 8.89219739 + 156 8.89219739 + 157 9.06263555 + 158 9.06263555 + 159 9.08914764 + 160 9.17920443 + 161 9.29656281 + 162 9.29656281 + 163 9.29954882 + 164 9.29954882 + 165 9.35326120 + 166 9.35326120 + 167 9.58179539 + 168 9.92875569 + 169 9.92875569 + 170 9.92989865 + 171 9.92989865 + 172 9.95387365 + 173 9.95387365 + 174 10.08296317 + 175 10.08296317 + 176 10.19213954 + 177 10.58607297 + 178 10.58607297 + 179 10.60135922 + 180 10.60135922 + 181 10.86967159 + 182 11.46254364 + 183 11.46254364 + 184 12.94182101 + 185 12.94182101 + 186 12.95801538 + 187 13.41366391 + 188 14.73363735 + 189 16.02376989 + 190 16.35441737 + 191 18.72538263 + 192 18.72538263 + 193 19.07368399 + 194 19.07368399 + 195 19.39413385 + 196 19.39413385 + 197 19.64701823 + 198 20.55495807 + 199 20.55495807 + 200 21.42057613 + 201 27.19888791 + 202 27.19888791 + 203 28.00392360 + 204 28.00392360 + 205 29.08207800 + 206 29.80951945 + 207 29.83469298 + 208 30.53659634 + 209 101.78340405 + 210 102.42760338 + + Total CPU time for RHF = 27.092 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 1848.907 seconds + + + ************************************************ + | One-shot G0W0 calculation | + ************************************************ + + + + + + *** Quasiparticle energies obtained by linearization *** + + + ------------------------------------------------------------- + | RPA@G0W0 calculation: singlet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.679203 | 18.482053 | + | 2 | 0.679203 | 18.482053 | + | 3 | 0.683845 | 18.608381 | + | 4 | 0.683845 | 18.608381 | + | 5 | 0.701280 | 19.082809 | + | 6 | 0.707158 | 19.242747 | + | 7 | 0.708017 | 19.266125 | + | 8 | 0.709497 | 19.306393 | + | 9 | 0.709497 | 19.306393 | + | 10 | 0.720331 | 19.601209 | + | 11 | 0.720345 | 19.601576 | + | 12 | 0.727896 | 19.807056 | + | 13 | 0.727896 | 19.807056 | + | 14 | 0.730419 | 19.875705 | + | 15 | 0.730419 | 19.875705 | + | 16 | 0.737011 | 20.055092 | + | 17 | 0.740514 | 20.150404 | + | 18 | 0.740514 | 20.150404 | + | 19 | 0.751451 | 20.448035 | + | 20 | 0.751451 | 20.448035 | + | 21 | 0.761642 | 20.725330 | + | 22 | 0.791126 | 21.527634 | + | 23 | 0.808545 | 22.001623 | + | 24 | 0.808545 | 22.001623 | + | 25 | 0.822001 | 22.367782 | + | 26 | 0.822001 | 22.367782 | + | 27 | 0.831408 | 22.623771 | + | 28 | 0.847736 | 23.068068 | + | 29 | 0.850652 | 23.147433 | + | 30 | 0.850652 | 23.147433 | + | 31 | 0.851707 | 23.176126 | + | 32 | 0.876480 | 23.850243 | + ------------------------------------------------------------- + + ------------------------------------------------------------------------------- + One-shot G0W0 calculation + ------------------------------------------------------------------------------- + | # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) | + ------------------------------------------------------------------------------- + | 1 | -426.798571 | 12.956451 | 0.714261 | -417.544277 | + | 2 | -426.703933 | 12.874424 | 0.825521 | -416.075829 | + | 3 | -39.970123 | 4.530946 | 0.647903 | -37.034509 | + | 4 | -21.230770 | 1.315013 | 0.908175 | -20.036507 | + | 5 | -17.255265 | 0.766596 | 0.926446 | -16.545055 | + | 6 | -16.675724 | -0.640930 | 0.938712 | -17.277372 | + | 7 | -16.675724 | -0.640930 | 0.938712 | -17.277372 | + | 8 | 1.795956 | -0.075849 | 0.997740 | 1.720278 | + | 9 | 1.885441 | -0.159177 | 0.995050 | 1.727051 | + | 10 | 2.590401 | -0.142199 | 0.996215 | 2.448740 | + | 11 | 2.590401 | -0.142199 | 0.996215 | 2.448740 | + | 12 | 2.925852 | -0.434740 | 0.984984 | 2.497641 | + | 13 | 2.925852 | -0.434740 | 0.984984 | 2.497641 | + | 14 | 3.438536 | -0.102369 | 0.997232 | 3.336450 | + | 15 | 4.851910 | -1.095794 | 0.964625 | 3.794880 | + | 16 | 4.851910 | -1.095794 | 0.964625 | 3.794880 | + | 17 | 5.295317 | -0.158556 | 0.995455 | 5.137482 | + | 18 | 8.041978 | -0.358590 | 0.990771 | 7.686697 | + | 19 | 8.041978 | -0.358590 | 0.990771 | 7.686697 | + | 20 | 8.166990 | -0.443372 | 0.987790 | 7.729032 | + | 21 | 8.248015 | -0.239938 | 0.993413 | 8.009657 | + | 22 | 9.549717 | -0.366537 | 0.990539 | 9.186648 | + | 23 | 10.117558 | -0.535483 | 0.986624 | 9.589237 | + | 24 | 10.117558 | -0.535483 | 0.986624 | 9.589237 | + | 25 | 11.196934 | -0.244640 | 0.992913 | 10.954027 | + | 26 | 11.196934 | -0.244640 | 0.992913 | 10.954027 | + | 27 | 11.308412 | -0.649702 | 0.981169 | 10.670944 | + | 28 | 11.308412 | -0.649702 | 0.981169 | 10.670944 | + | 29 | 11.464667 | -0.360778 | 0.989935 | 11.107520 | + | 30 | 11.464667 | -0.360778 | 0.989935 | 11.107520 | + | 31 | 12.586941 | -0.378960 | 0.988902 | 12.212187 | + | 32 | 16.394284 | -0.398308 | 0.988827 | 16.000427 | + | 33 | 17.450076 | -0.660529 | 0.977879 | 16.804158 | + | 34 | 17.450076 | -0.660529 | 0.977879 | 16.804158 | + | 35 | 17.866395 | -0.889784 | 0.977611 | 16.996532 | + | 36 | 20.087833 | -0.841251 | 0.971049 | 19.270937 | + | 37 | 22.581733 | -1.180209 | 0.893700 | 21.526980 | + | 38 | 22.581733 | -1.180209 | 0.893700 | 21.526980 | + | 39 | 24.276352 | -1.279527 | 0.896822 | 23.128843 | + | 40 | 24.646466 | -0.871461 | 0.948977 | 23.819469 | + | 41 | 25.701388 | -0.966116 | 0.834146 | 24.895506 | + | 42 | 25.701388 | -0.966116 | 0.834146 | 24.895506 | + | 43 | 25.832339 | -1.223460 | 0.920427 | 24.706234 | + | 44 | 25.832339 | -1.223460 | 0.920427 | 24.706234 | + | 45 | 27.971820 | -2.007557 | 0.617878 | 26.731394 | + | 46 | 27.971820 | -2.007557 | 0.617878 | 26.731394 | + | 47 | 28.283854 | -1.329558 | 0.594548 | 27.493368 | + | 48 | 28.283854 | -1.329558 | 0.594548 | 27.493368 | + | 49 | 28.390605 | -1.460985 | 0.756005 | 27.286094 | + | 50 | 28.390605 | -1.460985 | 0.756005 | 27.286094 | + | 51 | 28.588946 | -2.174450 | 0.838845 | 26.764920 | + | 52 | 32.002611 | -0.939126 | 0.728206 | 31.318734 | + | 53 | 32.002611 | -0.939126 | 0.728206 | 31.318734 | + | 54 | 32.160371 | -0.712756 | 0.707903 | 31.655808 | + | 55 | 32.160371 | -0.712756 | 0.707903 | 31.655808 | + | 56 | 34.703760 | -1.189667 | 0.729582 | 33.835801 | + | 57 | 35.404007 | -0.461054 | 0.552574 | 35.149240 | + | 58 | 35.406504 | -1.468615 | 0.552185 | 34.595556 | + | 59 | 35.406504 | -1.468615 | 0.552185 | 34.595556 | + | 60 | 39.105705 | -2.267774 | 0.433777 | 38.121997 | + | 61 | 39.467750 | 0.110241 | 0.180108 | 39.487606 | + | 62 | 39.467750 | 0.110241 | 0.180108 | 39.487606 | + | 63 | 39.567664 | -0.994970 | 0.466629 | 39.103382 | + | 64 | 39.567664 | -0.994970 | 0.466629 | 39.103382 | + | 65 | 40.787510 | -1.172127 | 0.683983 | 39.985795 | + | 66 | 47.349590 | -2.015068 | 0.440445 | 46.462063 | + | 67 | 48.824921 | -2.046988 | 0.226911 | 48.360436 | + | 68 | 50.632116 | -3.225173 | 0.104636 | 50.294648 | + | 69 | 50.632116 | -3.225173 | 0.104636 | 50.294648 | + | 70 | 52.846225 | -2.395697 | 0.355788 | 51.993866 | + | 71 | 52.846225 | -2.395697 | 0.355788 | 51.993866 | + | 72 | 53.919401 | -1.126038 | 0.132110 | 53.770640 | + | 73 | 53.919401 | -1.126038 | 0.132110 | 53.770640 | + | 74 | 59.203843 | -1.408949 | 0.125152 | 59.027511 | + | 75 | 59.203843 | -1.408949 | 0.125152 | 59.027511 | + | 76 | 60.694114 | -3.131648 | 0.157025 | 60.202367 | + | 77 | 60.694114 | -3.131648 | 0.157025 | 60.202367 | + | 78 | 62.496987 | -2.300793 | 0.318829 | 61.763428 | + | 79 | 67.224126 | -3.008647 | 0.145356 | 66.786800 | + | 80 | 69.131264 | -3.387929 | 0.147489 | 68.631582 | + | 81 | 69.131264 | -3.387929 | 0.147489 | 68.631581 | + | 82 | 72.349478 | -0.533963 | 0.193494 | 72.246159 | + | 83 | 72.349478 | -0.533963 | 0.193494 | 72.246159 | + | 84 | 73.579545 | -1.868994 | 0.221592 | 73.165390 | + | 85 | 76.507710 | -1.774387 | 0.217194 | 76.122325 | + | 86 | 76.507710 | -1.774387 | 0.217194 | 76.122325 | + | 87 | 78.099161 | -0.865186 | 0.094689 | 78.017237 | + | 88 | 81.191598 | -2.285773 | 0.127618 | 80.899892 | + | 89 | 83.507511 | -1.611208 | 0.148324 | 83.268531 | + | 90 | 83.507511 | -1.611208 | 0.148324 | 83.268531 | + | 91 | 84.381754 | -1.017658 | 0.257979 | 84.119220 | + | 92 | 84.381754 | -1.017658 | 0.257979 | 84.119220 | + | 93 | 84.985287 | -0.734540 | 0.235283 | 84.812462 | + | 94 | 84.985287 | -0.734540 | 0.235283 | 84.812462 | + | 95 | 85.250534 | -1.772180 | 0.207148 | 84.883431 | + | 96 | 85.250534 | -1.772180 | 0.207148 | 84.883431 | + | 97 | 85.324453 | -2.024999 | 0.218938 | 84.881104 | + | 98 | 85.324453 | -2.024999 | 0.218938 | 84.881104 | + | 99 | 85.425525 | -3.938902 | 0.150668 | 84.832059 | + | 100 | 85.425525 | -3.938902 | 0.150668 | 84.832059 | + | 101 | 85.550894 | -2.137810 | 0.210992 | 85.099834 | + | 102 | 90.703192 | -2.520506 | 0.085123 | 90.488638 | + | 103 | 90.703192 | -2.520507 | 0.085123 | 90.488638 | + | 104 | 93.075165 | -1.252962 | 0.294795 | 92.705798 | + | 105 | 97.084237 | -2.309198 | 0.206292 | 96.607867 | + | 106 | 98.088597 | -0.610097 | 0.163774 | 97.988679 | + | 107 | 98.088597 | -0.610097 | 0.163774 | 97.988679 | + | 108 | 99.274563 | -1.990225 | 0.132834 | 99.010194 | + | 109 | 99.274563 | -1.990225 | 0.132834 | 99.010194 | + | 110 | 105.667691 | -2.411055 | 0.090643 | 105.449145 | + | 111 | 105.667691 | -2.411055 | 0.090643 | 105.449145 | + | 112 | 106.162584 | -3.260064 | 0.095875 | 105.850025 | + | 113 | 106.162584 | -3.260064 | 0.095875 | 105.850025 | + | 114 | 107.213749 | -2.997392 | 0.173101 | 106.694897 | + | 115 | 107.213749 | -2.997392 | 0.173101 | 106.694897 | + | 116 | 112.861267 | 0.127926 | 0.049159 | 112.867555 | + | 117 | 112.861267 | 0.127926 | 0.049159 | 112.867555 | + | 118 | 114.731442 | -1.244744 | 0.126327 | 114.574198 | + | 119 | 115.509785 | -0.994972 | 0.156336 | 115.354235 | + | 120 | 115.509785 | -0.994972 | 0.156336 | 115.354235 | + | 121 | 117.755490 | -0.353250 | 0.087904 | 117.724438 | + | 122 | 117.755490 | -0.353250 | 0.087904 | 117.724438 | + | 123 | 121.672117 | -0.093010 | 0.037718 | 121.668609 | + | 124 | 124.309097 | -2.626087 | 0.097291 | 124.053602 | + | 125 | 129.255892 | -2.098765 | 0.128971 | 128.985212 | + | 126 | 140.390213 | -2.245334 | 0.043540 | 140.292452 | + | 127 | 140.474868 | -1.881126 | 0.174889 | 140.145881 | + | 128 | 140.474868 | -1.881126 | 0.174889 | 140.145881 | + | 129 | 141.545780 | -2.777107 | 0.100872 | 141.265647 | + | 130 | 141.545780 | -2.777107 | 0.100872 | 141.265647 | + | 131 | 149.543799 | -3.163911 | 0.141761 | 149.095281 | + | 132 | 157.660021 | -2.253610 | 0.105425 | 157.422433 | + | 133 | 157.660021 | -2.253610 | 0.105425 | 157.422433 | + | 134 | 171.631148 | -2.586621 | 0.086041 | 171.408593 | + | 135 | 182.538956 | -2.983276 | 0.115047 | 182.195738 | + | 136 | 190.795280 | 2.279345 | 0.075611 | 190.967624 | + | 137 | 190.795280 | 2.279345 | 0.075611 | 190.967624 | + | 138 | 210.912448 | -1.699464 | 0.146513 | 210.663455 | + | 139 | 210.912448 | -1.699464 | 0.146513 | 210.663455 | + | 140 | 213.548121 | -1.856103 | 0.146399 | 213.276390 | + | 141 | 215.678394 | -2.180039 | 0.073147 | 215.518930 | + | 142 | 215.678394 | -2.180039 | 0.073147 | 215.518930 | + | 143 | 218.550830 | -1.038846 | 0.144710 | 218.400499 | + | 144 | 218.550830 | -1.038846 | 0.144710 | 218.400499 | + | 145 | 227.327943 | -2.540272 | 0.413752 | 226.276900 | + | 146 | 227.327943 | -2.540272 | 0.413752 | 226.276900 | + | 147 | 228.462002 | -5.142624 | 0.058121 | 228.163110 | + | 148 | 228.462002 | -5.142624 | 0.058121 | 228.163110 | + | 149 | 232.006625 | -2.110981 | 0.122046 | 231.748989 | + | 150 | 232.828957 | -0.227523 | 0.131442 | 232.799051 | + | 151 | 232.828957 | -0.227523 | 0.131442 | 232.799051 | + | 152 | 239.979556 | -3.322116 | 0.059938 | 239.780435 | + | 153 | 239.979556 | -3.322116 | 0.059938 | 239.780435 | + | 154 | 240.247427 | -7.216434 | 0.034940 | 239.995283 | + | 155 | 241.969016 | -16.099145 | 0.010450 | 241.800785 | + | 156 | 241.969016 | -16.099145 | 0.010450 | 241.800785 | + | 157 | 246.606874 | -2.615220 | 0.153125 | 246.206418 | + | 158 | 246.606874 | -2.615220 | 0.153125 | 246.206418 | + | 159 | 247.328305 | -3.522811 | 0.234068 | 246.503730 | + | 160 | 249.778875 | 4.058293 | 0.025137 | 249.880888 | + | 161 | 252.972359 | -2.123061 | 0.305706 | 252.323327 | + | 162 | 252.972359 | -2.123061 | 0.305706 | 252.323327 | + | 163 | 253.053613 | -4.458667 | 0.102939 | 252.594640 | + | 164 | 253.053613 | -4.458667 | 0.102939 | 252.594640 | + | 165 | 254.515201 | -2.788292 | 0.067857 | 254.325996 | + | 166 | 254.515201 | -2.788292 | 0.067857 | 254.325996 | + | 167 | 260.733933 | -3.595431 | 0.146349 | 260.207744 | + | 168 | 270.175204 | -4.535541 | 0.386345 | 268.422919 | + | 169 | 270.175204 | -4.535541 | 0.386345 | 268.422919 | + | 170 | 270.206305 | -4.754846 | 0.096665 | 269.746676 | + | 171 | 270.206305 | -4.754846 | 0.096665 | 269.746676 | + | 172 | 270.858698 | -9.047021 | 0.029635 | 270.590589 | + | 173 | 270.858698 | -9.047021 | 0.029635 | 270.590589 | + | 174 | 274.371403 | -5.835495 | 0.120155 | 273.670237 | + | 175 | 274.371403 | -5.835495 | 0.120155 | 273.670237 | + | 176 | 277.342243 | -3.981518 | 0.043392 | 277.169478 | + | 177 | 288.061718 | 1.203787 | 0.087691 | 288.167279 | + | 178 | 288.061718 | 1.203787 | 0.087691 | 288.167279 | + | 179 | 288.477678 | -22.693079 | 0.018212 | 288.064402 | + | 180 | 288.477678 | -22.693079 | 0.018212 | 288.064402 | + | 181 | 295.778830 | -1.488902 | 0.144103 | 295.564274 | + | 182 | 311.911700 | -12.250178 | 0.079241 | 310.940985 | + | 183 | 311.911700 | -12.250179 | 0.079241 | 310.940985 | + | 184 | 352.164887 | 21.068647 | 0.009491 | 352.364846 | + | 185 | 352.164887 | 21.068647 | 0.009491 | 352.364846 | + | 186 | 352.605558 | -2.810201 | 0.095460 | 352.337296 | + | 187 | 365.004386 | -6.433496 | 0.078738 | 364.497829 | + | 188 | 400.922693 | -3.612829 | 0.062023 | 400.698615 | + | 189 | 436.028988 | -4.530791 | 0.148174 | 435.357643 | + | 190 | 445.026364 | -2.014936 | 0.133308 | 444.757757 | + | 191 | 509.543615 | -3.349843 | 0.651008 | 507.362840 | + | 192 | 509.543615 | -3.349843 | 0.651008 | 507.362840 | + | 193 | 519.021378 | -3.483287 | 0.381693 | 517.691832 | + | 194 | 519.021378 | -3.483287 | 0.381693 | 517.691832 | + | 195 | 527.741263 | -5.295820 | 0.368403 | 525.790267 | + | 196 | 527.741263 | -5.295820 | 0.368403 | 525.790267 | + | 197 | 534.622597 | -2.818889 | 0.238309 | 533.950829 | + | 198 | 559.328899 | -4.525921 | 0.143012 | 558.681636 | + | 199 | 559.328899 | -4.525921 | 0.143012 | 558.681636 | + | 200 | 582.883566 | -6.619040 | 0.010957 | 582.811038 | + | 201 | 740.119438 | -4.917647 | 0.351978 | 738.388536 | + | 202 | 740.119438 | -4.917647 | 0.351978 | 738.388536 | + | 203 | 762.025575 | -9.938707 | 0.201986 | 760.018093 | + | 204 | 762.025575 | -9.938707 | 0.201986 | 760.018093 | + | 205 | 791.363651 | -3.713403 | 0.097726 | 791.000754 | + | 206 | 811.158341 | -6.955801 | 0.262729 | 809.330850 | + | 207 | 811.843347 | -8.215507 | 0.248881 | 809.798666 | + | 208 | 830.943111 | -9.359747 | 0.144014 | 829.595175 | + | 209 | 2769.667498 | -12.502175 | 0.875700 | 2758.719338 | + | 210 | 2787.197055 | -16.343132 | 0.703397 | 2775.701347 | + ------------------------------------------------------------------------------- + G0W0 HOMO energy (eV): -17.277372 + G0W0 LUMO energy (eV): 1.720278 + G0W0 HOMO-LUMO gap (eV): 18.997650 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + Tr@RPA@G0W0 correlation energy (singlet) = -0.5921003810 + Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000 + Tr@RPA@G0W0 correlation energy = -0.5921003810 + Tr@RPA@G0W0 total energy = -109.5833009720 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + | BSE calculation: singlet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.374834 | 10.199740 | + | 2 | 0.386521 | 10.517776 | + | 3 | 0.386521 | 10.517776 | + | 4 | 0.398713 | 10.849533 | + | 5 | 0.398713 | 10.849533 | + | 6 | 0.497562 | 13.539354 | + | 7 | 0.513037 | 13.960455 | + | 8 | 0.513037 | 13.960455 | + | 9 | 0.517544 | 14.083095 | + | 10 | 0.523959 | 14.257652 | + | 11 | 0.523959 | 14.257652 | + | 12 | 0.546681 | 14.875950 | + | 13 | 0.546681 | 14.875950 | + | 14 | 0.548773 | 14.932864 | + | 15 | 0.548905 | 14.936466 | + | 16 | 0.551140 | 14.997292 | + | 17 | 0.551140 | 14.997292 | + | 18 | 0.556146 | 15.133511 | + | 19 | 0.556574 | 15.145154 | + | 20 | 0.556574 | 15.145154 | + | 21 | 0.567890 | 15.453072 | + | 22 | 0.567890 | 15.453072 | + | 23 | 0.571141 | 15.541542 | + | 24 | 0.596111 | 16.221018 | + | 25 | 0.596111 | 16.221018 | + | 26 | 0.596873 | 16.241731 | + | 27 | 0.597954 | 16.271157 | + | 28 | 0.597954 | 16.271157 | + | 29 | 0.607091 | 16.519799 | + | 30 | 0.642645 | 17.487273 | + | 31 | 0.644569 | 17.539620 | + | 32 | 0.652463 | 17.754413 | + ------------------------------------------------------------- + + + -------------------------------- + Excitation n. 1: 10.199740 eV + -------------------------------- + 6 -> 12 = 0.308966 + 6 -> 15 = 0.382807 + 6 -> 28 = -0.081926 + 7 -> 13 = 0.308966 + 7 -> 16 = 0.382807 + 7 -> 27 = 0.081926 + + -------------------------------- + Excitation n. 2: 10.517776 eV + -------------------------------- + 5 -> 12 = 0.453087 + 5 -> 15 = 0.529932 + 5 -> 28 = -0.099337 + + -------------------------------- + Excitation n. 3: 10.517776 eV + -------------------------------- + 5 -> 13 = 0.453087 + 5 -> 16 = 0.529932 + 5 -> 27 = 0.099337 + + -------------------------------- + Excitation n. 4: 10.849533 eV + -------------------------------- + 6 -> 13 = 0.317128 + 6 -> 16 = 0.376658 + 6 -> 27 = 0.071576 + 7 -> 12 = 0.317129 + 7 -> 15 = 0.376658 + 7 -> 28 = -0.071576 + + -------------------------------- + Excitation n. 5: 10.849533 eV + -------------------------------- + 6 -> 12 = 0.317129 + 6 -> 15 = 0.376658 + 6 -> 28 = -0.071576 + 7 -> 13 = -0.317128 + 7 -> 16 = -0.376658 + 7 -> 27 = -0.071576 + + -------------------------------- + Excitation n. 6: 13.539354 eV + -------------------------------- + 5 -> 9 = -0.675932 + 5 -> 14 = 0.140590 + 5 -> 20 = -0.137862 + + -------------------------------- + Excitation n. 7: 13.960455 eV + -------------------------------- + 5 -> 11 = -0.183363 + 7 -> 9 = 0.640934 + 7 -> 14 = -0.160866 + 7 -> 20 = 0.162867 + + -------------------------------- + Excitation n. 8: 13.960455 eV + -------------------------------- + 5 -> 10 = 0.183363 + 6 -> 9 = -0.640934 + 6 -> 14 = 0.160866 + 6 -> 20 = -0.162867 + + -------------------------------- + Excitation n. 9: 14.083095 eV + -------------------------------- + 4 -> 9 = 0.119244 + 5 -> 8 = -0.625154 + 5 -> 17 = -0.200553 + 5 -> 21 = 0.085424 + 6 -> 13 = 0.129535 + 7 -> 12 = -0.129535 + + -------------------------------- + Excitation n. 10: 14.257652 eV + -------------------------------- + 5 -> 11 = -0.666695 + 5 -> 24 = -0.131353 + 7 -> 9 = -0.175292 + + --------------------------------------------------------------------------------------------------- + First-order dynamical correction to static Bethe-Salpeter excitation energies + --------------------------------------------------------------------------------------------------- + BSE neutral excitation must be lower than the GW gap = 18.997650 eV + --------------------------------------------------------------------------------------------------- + # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) + --------------------------------------------------------------------------------------------------- + 1 10.199740 9.751365 -0.448375 1.037399 + 2 10.517776 10.224163 -0.293613 0.791847 + 3 10.517776 10.224163 -0.293613 0.791847 + 4 10.849533 10.385712 -0.463820 1.102460 + 5 10.849533 10.385712 -0.463820 1.102460 + 6 13.539354 13.514844 -0.024511 0.996362 + 7 13.960455 13.925155 -0.035300 1.002124 + 8 13.960455 13.925155 -0.035300 1.002124 + 9 14.083095 14.021551 -0.061545 0.998787 + 10 14.257652 14.232998 -0.024654 0.997709 + --------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + | BSE calculation: triplet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.298564 | 8.124345 | + | 2 | 0.321719 | 8.754416 | + | 3 | 0.321719 | 8.754416 | + | 4 | 0.335746 | 9.136125 | + | 5 | 0.335746 | 9.136125 | + | 6 | 0.374834 | 10.199740 | + | 7 | 0.442637 | 12.044777 | + | 8 | 0.442637 | 12.044777 | + | 9 | 0.476172 | 12.957287 | + | 10 | 0.503330 | 13.696309 | + | 11 | 0.503330 | 13.696309 | + | 12 | 0.511154 | 13.909199 | + | 13 | 0.522482 | 14.217448 | + | 14 | 0.522482 | 14.217448 | + | 15 | 0.537265 | 14.619726 | + | 16 | 0.542220 | 14.754567 | + | 17 | 0.542220 | 14.754567 | + | 18 | 0.547811 | 14.906702 | + | 19 | 0.547811 | 14.906702 | + | 20 | 0.548773 | 14.932864 | + | 21 | 0.561936 | 15.291049 | + | 22 | 0.566023 | 15.402263 | + | 23 | 0.566023 | 15.402263 | + | 24 | 0.590022 | 16.055312 | + | 25 | 0.593298 | 16.144452 | + | 26 | 0.593298 | 16.144452 | + | 27 | 0.593937 | 16.161837 | + | 28 | 0.593937 | 16.161837 | + | 29 | 0.596873 | 16.241731 | + | 30 | 0.606755 | 16.510653 | + | 31 | 0.639138 | 17.391833 | + | 32 | 0.646014 | 17.578947 | + ------------------------------------------------------------- + + + -------------------------------- + Excitation n. 1: 8.124345 eV + -------------------------------- + 6 -> 13 = -0.293795 + 6 -> 16 = -0.391701 + 6 -> 27 = -0.102962 + 7 -> 12 = 0.293795 + 7 -> 15 = 0.391701 + 7 -> 28 = -0.102962 + + -------------------------------- + Excitation n. 2: 8.754416 eV + -------------------------------- + 5 -> 12 = 0.431045 + 5 -> 15 = 0.544349 + 5 -> 28 = -0.118567 + + -------------------------------- + Excitation n. 3: 8.754416 eV + -------------------------------- + 5 -> 13 = -0.431045 + 5 -> 16 = -0.544349 + 5 -> 27 = -0.118567 + + -------------------------------- + Excitation n. 4: 9.136125 eV + -------------------------------- + 6 -> 12 = -0.084015 + 6 -> 13 = 0.288391 + 6 -> 15 = -0.108362 + 6 -> 16 = 0.372058 + 6 -> 27 = 0.089162 + 7 -> 12 = 0.288391 + 7 -> 13 = 0.084015 + 7 -> 15 = 0.372058 + 7 -> 16 = 0.108362 + 7 -> 28 = -0.089162 + + -------------------------------- + Excitation n. 5: 9.136125 eV + -------------------------------- + 6 -> 12 = -0.288391 + 6 -> 13 = -0.084015 + 6 -> 15 = -0.372058 + 6 -> 16 = -0.108362 + 6 -> 28 = 0.089162 + 7 -> 12 = -0.084015 + 7 -> 13 = 0.288391 + 7 -> 15 = -0.108362 + 7 -> 16 = 0.372058 + 7 -> 27 = 0.089162 + + -------------------------------- + Excitation n. 6: 10.199740 eV + -------------------------------- + 6 -> 12 = -0.308966 + 6 -> 15 = -0.382807 + 6 -> 28 = 0.081926 + 7 -> 13 = -0.308966 + 7 -> 16 = -0.382807 + 7 -> 27 = -0.081926 + + -------------------------------- + Excitation n. 7: 12.044777 eV + -------------------------------- + 4 -> 12 = 0.426469 + 4 -> 15 = 0.543008 + 4 -> 28 = -0.120495 + + -------------------------------- + Excitation n. 8: 12.044777 eV + -------------------------------- + 4 -> 13 = 0.426469 + 4 -> 16 = 0.543008 + 4 -> 27 = 0.120495 + + -------------------------------- + Excitation n. 9: 12.957287 eV + -------------------------------- + 5 -> 9 = 0.647709 + 5 -> 14 = -0.128992 + 5 -> 20 = 0.200726 + 6 -> 10 = -0.074225 + 7 -> 11 = -0.074225 + + -------------------------------- + Excitation n. 10: 13.696309 eV + -------------------------------- + 5 -> 11 = -0.259851 + 5 -> 24 = -0.070795 + 7 -> 9 = 0.593548 + 7 -> 14 = -0.176964 + 7 -> 20 = 0.186029 + + --------------------------------------------------------------------------------------------------- + First-order dynamical correction to static Bethe-Salpeter excitation energies + --------------------------------------------------------------------------------------------------- + BSE neutral excitation must be lower than the GW gap = 18.997650 eV + --------------------------------------------------------------------------------------------------- + # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) + --------------------------------------------------------------------------------------------------- + 1 8.124345 7.466895 -0.657450 1.068697 + 2 8.754416 8.258746 -0.495670 0.886546 + 3 8.754416 8.258746 -0.495670 0.886546 + 4 9.136125 8.533118 -0.603007 1.115337 + 5 9.136125 8.533118 -0.603007 1.115337 + 6 10.199740 9.751365 -0.448375 1.037399 + 7 12.044777 11.463483 -0.581293 1.076387 + 8 12.044777 11.463483 -0.581293 1.076387 + 9 12.957287 12.871678 -0.085608 1.031975 + 10 13.696309 13.642749 -0.053560 1.009882 + --------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + Tr@BSE@G0W0 correlation energy (singlet) = -0.4298467812 + Tr@BSE@G0W0 correlation energy (triplet) = -0.1143197557 + Tr@BSE@G0W0 correlation energy = -0.5441665369 + Tr@BSE@G0W0 total energy = -109.5353671279 + ------------------------------------------------------------------------------- + + Total CPU time for G0W0 = 6082.569 seconds + + Total CPU time for QuAcK = 8058.425 seconds + diff --git a/Data/N2_aVTZ_full.out b/Data/N2_aVTZ_full.out new file mode 100644 index 0000000..022c2f0 --- /dev/null +++ b/Data/N2_aVTZ_full.out @@ -0,0 +1,3428 @@ + + ****************************************************************************************** + * QuAcK QuAcK QuAcK * + * __ __ __ __ __ __ __ __ __ * + * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * + * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * + *|--------------------------------------------------------------------------------------|* + ****************************************************************************************** + + ---------------------- + Number of atoms 2 + ---------------------- + + ---------------------- +Number of spin-up electron 7 +Number of spin-down electron 7 + Total number of electron 14 + ---------------------- + + ---------------------- +Number of core electron 0 +Number of Rydberg electron 0 + ---------------------- + + ------------------ + Molecular geometry + ------------------ + Atom n. 1 + Z = 7.0000000000 + Atom coordinates: 0.0000000000 0.0000000000 -1.0400863200 + Atom n. 2 + Z = 7.0000000000 + Atom coordinates: 0.0000000000 0.0000000000 1.0400863200 + + ------------------ + Nuclear repulsion energy = 23.5557371815 + ------------------ + + Gaussian basis set + ------------------ + Atom n. 1 + number of shells 14 + ------------------ + s-type shell with K = 8 + Exponents Contraction + 11420.0000000000 0.0005230000 + 1712.0000000000 0.0040450000 + 389.3000000000 0.0207750000 + 110.0000000000 0.0807270000 + 35.5700000000 0.2330740000 + 12.5400000000 0.4335010000 + 4.6440000000 0.3474720000 + 0.5118000000 -0.0085080000 + s-type shell with K = 8 + Exponents Contraction + 11420.0000000000 -0.0001150000 + 1712.0000000000 -0.0008950000 + 389.3000000000 -0.0046240000 + 110.0000000000 -0.0185280000 + 35.5700000000 -0.0573390000 + 12.5400000000 -0.1320760000 + 4.6440000000 -0.1725100000 + 0.5118000000 0.5999440000 + s-type shell with K = 1 + Exponents Contraction + 1.2930000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.1787000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.0576000000 1.0000000000 + p-type shell with K = 3 + Exponents Contraction + 26.6300000000 0.0146700000 + 5.9480000000 0.0917640000 + 1.7420000000 0.2986830000 + p-type shell with K = 1 + Exponents Contraction + 0.5550000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.1725000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.0491000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 1.6540000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.4690000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.1510000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 1.0930000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 0.3640000000 1.0000000000 + ------------------ + Atom n. 2 + number of shells 14 + ------------------ + s-type shell with K = 8 + Exponents Contraction + 11420.0000000000 0.0005230000 + 1712.0000000000 0.0040450000 + 389.3000000000 0.0207750000 + 110.0000000000 0.0807270000 + 35.5700000000 0.2330740000 + 12.5400000000 0.4335010000 + 4.6440000000 0.3474720000 + 0.5118000000 -0.0085080000 + s-type shell with K = 8 + Exponents Contraction + 11420.0000000000 -0.0001150000 + 1712.0000000000 -0.0008950000 + 389.3000000000 -0.0046240000 + 110.0000000000 -0.0185280000 + 35.5700000000 -0.0573390000 + 12.5400000000 -0.1320760000 + 4.6440000000 -0.1725100000 + 0.5118000000 0.5999440000 + s-type shell with K = 1 + Exponents Contraction + 1.2930000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.1787000000 1.0000000000 + s-type shell with K = 1 + Exponents Contraction + 0.0576000000 1.0000000000 + p-type shell with K = 3 + Exponents Contraction + 26.6300000000 0.0146700000 + 5.9480000000 0.0917640000 + 1.7420000000 0.2986830000 + p-type shell with K = 1 + Exponents Contraction + 0.5550000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.1725000000 1.0000000000 + p-type shell with K = 1 + Exponents Contraction + 0.0491000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 1.6540000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.4690000000 1.0000000000 + d-type shell with K = 1 + Exponents Contraction + 0.1510000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 1.0930000000 1.0000000000 + f-type shell with K = 1 + Exponents Contraction + 0.3640000000 1.0000000000 + ------------------ + Number of shells 28 + ------------------ + + ------------------ + Number of basis functions 110 + ------------------ + + + Nuclear Coordinates (Angstrom) + ------------------------------ + +----------------------------------------------------------------------- + Center Atomic Element Coordinates (Angstroms) + Number X Y Z +----------------------------------------------------------------------- + 1 7 N 0.000000 0.000000 -0.550390 + 2 7 N 0.000000 0.000000 0.550390 +----------------------------------------------------------------------- + + +Nuclear repulsion : +23.555735477 + + Atomic Basis set + ---------------- + +----------------------------------------------------------------------- + # Angular Coordinates (Bohr) Exponents Coefficients + Momentum X Y Z +----------------------------------------------------------------------- + 1-5 S 0.0000 0.0000 -1.0401 1.14200000e+04 5.23000000e-04 + 1.71200000e+03 4.04500000e-03 + 3.89300000e+02 2.07750000e-02 + 1.10000000e+02 8.07270000e-02 + 3.55700000e+01 2.33074000e-01 + 1.25400000e+01 4.33501000e-01 + 4.64400000e+00 3.47472000e-01 + 5.11800000e-01 -8.50800000e-03 + + 1.14200000e+04 -1.15000000e-04 + 1.71200000e+03 -8.95000000e-04 + 3.89300000e+02 -4.62400000e-03 + 1.10000000e+02 -1.85280000e-02 + 3.55700000e+01 -5.73390000e-02 + 1.25400000e+01 -1.32076000e-01 + 4.64400000e+00 -1.72510000e-01 + 5.11800000e-01 5.99944000e-01 + + 1.29300000e+00 1.00000000e+00 + + 1.78700000e-01 1.00000000e+00 + + 5.76000000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 6-17 P 0.0000 0.0000 -1.0401 2.66300000e+01 1.46700000e-02 + 5.94800000e+00 9.17640000e-02 + 1.74200000e+00 2.98683000e-01 + + 5.55000000e-01 1.00000000e+00 + + 1.72500000e-01 1.00000000e+00 + + 4.91000000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 18-35 D 0.0000 0.0000 -1.0401 1.65400000e+00 1.00000000e+00 + + 4.69000000e-01 1.00000000e+00 + + 1.51000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 36-55 F 0.0000 0.0000 -1.0401 1.09300000e+00 1.00000000e+00 + + 3.64000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 56-60 S 0.0000 0.0000 1.0401 1.14200000e+04 5.23000000e-04 + 1.71200000e+03 4.04500000e-03 + 3.89300000e+02 2.07750000e-02 + 1.10000000e+02 8.07270000e-02 + 3.55700000e+01 2.33074000e-01 + 1.25400000e+01 4.33501000e-01 + 4.64400000e+00 3.47472000e-01 + 5.11800000e-01 -8.50800000e-03 + + 1.14200000e+04 -1.15000000e-04 + 1.71200000e+03 -8.95000000e-04 + 3.89300000e+02 -4.62400000e-03 + 1.10000000e+02 -1.85280000e-02 + 3.55700000e+01 -5.73390000e-02 + 1.25400000e+01 -1.32076000e-01 + 4.64400000e+00 -1.72510000e-01 + 5.11800000e-01 5.99944000e-01 + + 1.29300000e+00 1.00000000e+00 + + 1.78700000e-01 1.00000000e+00 + + 5.76000000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 61-72 P 0.0000 0.0000 1.0401 2.66300000e+01 1.46700000e-02 + 5.94800000e+00 9.17640000e-02 + 1.74200000e+00 2.98683000e-01 + + 5.55000000e-01 1.00000000e+00 + + 1.72500000e-01 1.00000000e+00 + + 4.91000000e-02 1.00000000e+00 + + +----------------------------------------------------------------------- + 73-90 D 0.0000 0.0000 1.0401 1.65400000e+00 1.00000000e+00 + + 4.69000000e-01 1.00000000e+00 + + 1.51000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + 91-110F 0.0000 0.0000 1.0401 1.09300000e+00 1.00000000e+00 + + 3.64000000e-01 1.00000000e+00 + + +----------------------------------------------------------------------- + +406 significant shell pairs computed in 0.167058 seconds +1 +2 +3 +4 +5 +8 +11 +14 +17 +23 +29 +35 +45 +55 +56 +57 +58 +59 +60 +63 +66 +69 +72 +78 +84 +90 +100 +Computed ERIs in 17.291129 seconds + Scaling integrals by 1.0000000000000000 + + Total CPU time for reading integrals = 6.393 seconds + + + ************************************************ + | Restricted Hartree-Fock calculation | + ************************************************ + + + ---------------------------------------------------- + | RHF calculation | + ---------------------------------------------------- + | # | HF energy | Conv | HL Gap | + ---------------------------------------------------- + | 1 | -70.0472671895 | 1.502921 | 0.000848 | + | 2 | -132.8271402910 | 1.229608 | 0.167258 | + | 3 | -108.4876629063 | 0.143596 | 0.646515 | + | 4 | -108.9861007309 | 0.022406 | 0.684473 | + | 5 | -109.0217206132 | 0.010280 | 0.690036 | + | 6 | -109.0178981593 | 0.003795 | 0.692765 | + | 7 | -108.9897338456 | 0.000634 | 0.693675 | + | 8 | -108.9851382961 | 0.000062 | 0.693746 | + | 9 | -108.9849755036 | 0.000008 | 0.693748 | + | 10 | -108.9849995544 | 0.000001 | 0.693749 | + | 11 | -108.9849977582 | 0.000000 | 0.693749 | + | 12 | -108.9849986565 | 0.000000 | 0.693749 | + ---------------------------------------------------- + + ----------------------------------------- + Summary + ----------------------------------------- + One-electron energy = -194.1277668560 + Kinetic energy = 108.7341153515 + Potential energy = -302.8618822075 + ----------------------------------------- + Two-electron energy = 61.5870310180 + Coulomb energy = 74.6849944022 + Exchange energy = -13.0979633842 + ----------------------------------------- + Electronic energy = -132.5407358380 + Nuclear repulsion = 23.5557371815 + Hartree-Fock energy = -108.9849986565 + ----------------------------------------- + HF HOMO energy (eV) = -16.677647 + HF LUMO energy (eV) = 2.200228 + HF HOMO-LUMO gap (eV) = 18.877875 + ----------------------------------------- + + --------------------------------------- + MO coefficients + --------------------------------------- + 1 2 3 4 5 + 1 -0.70441585 0.70496233 -0.02130615 -0.00031984 -0.00724948 + 2 0.00823022 -0.00814034 0.61671807 -0.64343785 -0.25160444 + 3 -0.03385036 0.03468288 0.09034334 -0.09495691 -0.03567655 + 4 0.00927734 -0.07177063 0.10058321 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Please be patient + + Total CPU time for AO to MO transformation = 51.343 seconds + + + ************************************************ + | One-shot G0W0 calculation | + ************************************************ + + + + + + *** Quasiparticle energies obtained by linearization *** + + + ------------------------------------------------------------- + | RPA@G0W0 calculation: singlet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.694322 | 18.893462 | + | 2 | 0.694322 | 18.893462 | + | 3 | 0.707311 | 19.246903 | + | 4 | 0.707311 | 19.246903 | + | 5 | 0.716626 | 19.500378 | + | 6 | 0.729510 | 19.850965 | + | 7 | 0.729589 | 19.853123 | + | 8 | 0.730852 | 19.887502 | + | 9 | 0.731916 | 19.916451 | + | 10 | 0.731916 | 19.916451 | + | 11 | 0.742522 | 20.205066 | + | 12 | 0.742522 | 20.205066 | + | 13 | 0.749568 | 20.396778 | + | 14 | 0.752465 | 20.475608 | + | 15 | 0.752465 | 20.475608 | + | 16 | 0.760304 | 20.688925 | + | 17 | 0.767558 | 20.886329 | + | 18 | 0.767558 | 20.886329 | + | 19 | 0.771953 | 21.005918 | + | 20 | 0.771953 | 21.005918 | + | 21 | 0.792690 | 21.570181 | + | 22 | 0.818745 | 22.279183 | + | 23 | 0.848443 | 23.087302 | + | 24 | 0.848443 | 23.087302 | + | 25 | 0.856036 | 23.293932 | + | 26 | 0.856036 | 23.293932 | + | 27 | 0.863924 | 23.508558 | + | 28 | 0.873565 | 23.770909 | + | 29 | 0.875541 | 23.824677 | + | 30 | 0.875541 | 23.824677 | + | 31 | 0.881722 | 23.992874 | + | 32 | 0.898977 | 24.462405 | + ------------------------------------------------------------- + + ------------------------------------------------------------------------------- + One-shot G0W0 calculation + ------------------------------------------------------------------------------- + | # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) | + ------------------------------------------------------------------------------- + | 1 | -426.816668 | 13.476019 | 0.822632 | -415.730865 | + | 2 | -426.722044 | 13.587789 | 0.807754 | -415.746452 | + | 3 | -39.992971 | 4.648540 | 0.666868 | -36.893008 | + | 4 | -21.234760 | 1.489150 | 0.908443 | -19.881951 | + | 5 | -17.252588 | 0.963219 | 0.926916 | -16.359764 | + | 6 | -16.677647 | -0.446624 | 0.939236 | -17.097133 | + | 7 | -16.677647 | -0.446624 | 0.939236 | -17.097133 | + | 8 | 2.200228 | -0.099669 | 0.997000 | 2.100858 | + | 9 | 2.503523 | -0.204815 | 0.993417 | 2.300056 | + | 10 | 3.173319 | -0.583197 | 0.977854 | 2.603037 | + | 11 | 3.173319 | -0.583197 | 0.977854 | 2.603037 | + | 12 | 3.175477 | -0.182307 | 0.995155 | 2.994053 | + | 13 | 3.175477 | -0.182307 | 0.995155 | 2.994053 | + | 14 | 4.255549 | -0.155538 | 0.995840 | 4.100658 | + | 15 | 5.601536 | -0.929888 | 0.967551 | 4.701823 | + | 16 | 5.601536 | -0.929888 | 0.967551 | 4.701823 | + | 17 | 6.579592 | -0.203717 | 0.994041 | 6.377089 | + | 18 | 11.127203 | -0.406999 | 0.988801 | 10.724761 | + | 19 | 11.256288 | -0.595748 | 0.984632 | 10.669695 | + | 20 | 11.256288 | -0.595748 | 0.984632 | 10.669695 | + | 21 | 11.762978 | -0.661011 | 0.981591 | 11.114136 | + | 22 | 13.158608 | -0.588834 | 0.984589 | 12.578848 | + | 23 | 14.039207 | -0.791013 | 0.979240 | 13.264615 | + | 24 | 14.039207 | -0.791013 | 0.979240 | 13.264615 | + | 25 | 15.649716 | -0.983868 | 0.969096 | 14.696254 | + | 26 | 15.649716 | -0.983868 | 0.969096 | 14.696254 | + | 27 | 15.843519 | -0.503694 | 0.983820 | 15.347976 | + | 28 | 15.843519 | -0.503694 | 0.983820 | 15.347976 | + | 29 | 16.180629 | -0.736282 | 0.977305 | 15.461057 | + | 30 | 16.180629 | -0.736282 | 0.977305 | 15.461057 | + | 31 | 16.559522 | -0.588396 | 0.980765 | 15.982443 | + | 32 | 22.441711 | -0.583255 | 0.960659 | 21.881402 | + | 33 | 22.475481 | -0.772075 | 0.919807 | 21.765321 | + | 34 | 22.475481 | -0.772075 | 0.919807 | 21.765321 | + | 35 | 22.659633 | -1.609802 | 0.887851 | 21.230369 | + | 36 | 30.918510 | -2.038052 | 0.734428 | 29.421708 | + | 37 | 33.690870 | -1.563747 | 0.676922 | 32.632335 | + | 38 | 36.521450 | -1.804905 | 0.620525 | 35.401461 | + | 39 | 36.521450 | -1.804905 | 0.620525 | 35.401461 | + | 40 | 37.336539 | -1.613878 | 0.658298 | 36.274126 | + | 41 | 37.336539 | -1.613878 | 0.658298 | 36.274126 | + | 42 | 39.253108 | -1.674309 | 0.639834 | 38.181827 | + | 43 | 39.323914 | -1.728149 | 0.509363 | 38.443659 | + | 44 | 39.323914 | -1.728149 | 0.509363 | 38.443659 | + | 45 | 39.389415 | -2.919058 | 0.172161 | 38.886868 | + | 46 | 39.389415 | -2.919058 | 0.172161 | 38.886868 | + | 47 | 39.494857 | -2.066857 | 0.261400 | 38.954582 | + | 48 | 40.812198 | -4.454121 | 0.144338 | 40.169301 | + | 49 | 40.812198 | -4.454121 | 0.144338 | 40.169301 | + | 50 | 42.762380 | -1.832831 | 0.331898 | 42.154068 | + | 51 | 42.762380 | -1.832831 | 0.331898 | 42.154068 | + | 52 | 46.332258 | -2.119127 | 0.163540 | 45.985696 | + | 53 | 46.332258 | -2.119127 | 0.163540 | 45.985696 | + | 54 | 46.798533 | 0.194602 | 0.148184 | 46.827370 | + | 55 | 46.798533 | 0.194602 | 0.148184 | 46.827370 | + | 56 | 52.175152 | -1.222931 | 0.194773 | 51.936958 | + | 57 | 52.175152 | -1.222931 | 0.194773 | 51.936958 | + | 58 | 52.521644 | -1.347246 | 0.305549 | 52.109994 | + | 59 | 55.048387 | -2.111087 | 0.174947 | 54.679059 | + | 60 | 57.360932 | -0.774863 | 0.579991 | 56.911518 | + | 61 | 58.736032 | -2.033595 | 0.284453 | 58.157570 | + | 62 | 58.736032 | -2.033595 | 0.284453 | 58.157570 | + | 63 | 62.980620 | -5.557169 | 0.119453 | 62.316802 | + | 64 | 62.980620 | -5.557169 | 0.119453 | 62.316802 | + | 65 | 69.312712 | -2.124296 | 0.265645 | 68.748402 | + | 66 | 73.680883 | 0.931164 | 0.050072 | 73.727508 | + | 67 | 78.021974 | -0.666053 | 0.104890 | 77.952111 | + | 68 | 78.021974 | -0.666053 | 0.104890 | 77.952111 | + | 69 | 100.096705 | -0.444554 | 0.085262 | 100.058802 | + | 70 | 107.987788 | -2.026192 | 0.101144 | 107.782851 | + | 71 | 112.184627 | -4.314845 | 0.137925 | 111.589502 | + | 72 | 112.184627 | -4.314845 | 0.137925 | 111.589502 | + | 73 | 118.464668 | -5.266230 | 0.132925 | 117.764656 | + | 74 | 119.683200 | -1.202676 | 0.064162 | 119.606034 | + | 75 | 119.683200 | -1.202676 | 0.064162 | 119.606034 | + | 76 | 123.494269 | -0.610458 | 0.251665 | 123.340638 | + | 77 | 123.494269 | -0.610458 | 0.251665 | 123.340638 | + | 78 | 123.787080 | 5.243624 | 0.040222 | 123.997990 | + | 79 | 123.787080 | 5.243624 | 0.040222 | 123.997990 | + | 80 | 126.879163 | 1.939598 | 0.057852 | 126.991372 | + | 81 | 126.879163 | 1.939598 | 0.057852 | 126.991372 | + | 82 | 137.181267 | -2.469998 | 0.567200 | 135.780286 | + | 83 | 137.181267 | -2.469998 | 0.567200 | 135.780286 | + | 84 | 138.118357 | -2.848771 | 0.235945 | 137.446203 | + | 85 | 138.118357 | -2.848771 | 0.235945 | 137.446203 | + | 86 | 139.466505 | -3.747539 | 0.146522 | 138.917409 | + | 87 | 140.313703 | -3.101585 | 0.283440 | 139.434590 | + | 88 | 140.313703 | -3.101585 | 0.283440 | 139.434590 | + | 89 | 145.800524 | -25.279674 | 0.008585 | 145.583486 | + | 90 | 152.144128 | -2.338379 | 0.126024 | 151.849437 | + | 91 | 152.144128 | -2.338379 | 0.126024 | 151.849437 | + | 92 | 154.374214 | -3.934425 | 0.144364 | 153.806224 | + | 93 | 154.374214 | -3.934425 | 0.144364 | 153.806224 | + | 94 | 156.196160 | 2.325498 | 0.111493 | 156.455437 | + | 95 | 156.196160 | 2.325498 | 0.111493 | 156.455437 | + | 96 | 160.698756 | -4.373831 | 0.057707 | 160.446358 | + | 97 | 181.792802 | 10.208681 | 0.015761 | 181.953701 | + | 98 | 186.809499 | -6.590388 | 0.055532 | 186.443518 | + | 99 | 186.809499 | -6.590388 | 0.055532 | 186.443518 | + | 100 | 200.687335 | -2.460275 | 0.045144 | 200.576269 | + | 101 | 262.338467 | -1.446405 | 0.190781 | 262.062521 | + | 102 | 262.338467 | -1.446405 | 0.190781 | 262.062521 | + | 103 | 286.414487 | -0.431897 | 0.276770 | 286.294951 | + | 104 | 312.223803 | -5.040249 | 0.118550 | 311.626283 | + | 105 | 312.223803 | -5.040249 | 0.118550 | 311.626283 | + | 106 | 335.563465 | -2.873760 | 0.553523 | 333.972773 | + | 107 | 348.970741 | -4.660860 | 0.470640 | 346.777155 | + | 108 | 374.009002 | -1.099624 | 0.457246 | 373.506203 | + | 109 | 419.628623 | -1.533202 | 0.383430 | 419.040746 | + | 110 | 994.133598 | -3.647949 | 0.636008 | 991.813473 | + ------------------------------------------------------------------------------- + G0W0 HOMO energy (eV): -17.097133 + G0W0 LUMO energy (eV): 2.100858 + G0W0 HOMO-LUMO gap (eV): 19.197991 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + Tr@RPA@G0W0 correlation energy (singlet) = -0.4937853558 + Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000 + Tr@RPA@G0W0 correlation energy = -0.4937853558 + Tr@RPA@G0W0 total energy = -109.4787840123 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + | BSE calculation: singlet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.371413 | 10.106657 | + | 2 | 0.382767 | 10.415608 | + | 3 | 0.382767 | 10.415608 | + | 4 | 0.395136 | 10.752204 | + | 5 | 0.395136 | 10.752204 | + | 6 | 0.499625 | 13.595489 | + | 7 | 0.513649 | 13.977102 | + | 8 | 0.513649 | 13.977102 | + | 9 | 0.513722 | 13.979075 | + | 10 | 0.523437 | 14.243450 | + | 11 | 0.523437 | 14.243450 | + | 12 | 0.541584 | 14.737249 | + | 13 | 0.545867 | 14.853810 | + | 14 | 0.545867 | 14.853810 | + | 15 | 0.547935 | 14.910078 | + | 16 | 0.548769 | 14.932770 | + | 17 | 0.548769 | 14.932770 | + | 18 | 0.553800 | 15.069657 | + | 19 | 0.553800 | 15.069657 | + | 20 | 0.557224 | 15.162830 | + | 21 | 0.573244 | 15.598773 | + | 22 | 0.573244 | 15.598773 | + | 23 | 0.575021 | 15.647113 | + | 24 | 0.600313 | 16.335362 | + | 25 | 0.600313 | 16.335362 | + | 26 | 0.602134 | 16.384912 | + | 27 | 0.602134 | 16.384912 | + | 28 | 0.602406 | 16.392304 | + | 29 | 0.614806 | 16.729718 | + | 30 | 0.653629 | 17.786144 | + | 31 | 0.653629 | 17.786144 | + | 32 | 0.654789 | 17.817709 | + ------------------------------------------------------------- + + + -------------------------------- + Excitation n. 1: 10.106657 eV + -------------------------------- + 6 -> 11 = 0.382459 + 6 -> 16 = 0.316477 + 7 -> 10 = 0.382459 + 7 -> 15 = -0.316477 + + -------------------------------- + Excitation n. 2: 10.415608 eV + -------------------------------- + 5 -> 10 = -0.558134 + 5 -> 15 = 0.425825 + + -------------------------------- + Excitation n. 3: 10.415608 eV + -------------------------------- + 5 -> 11 = -0.558134 + 5 -> 16 = -0.425825 + + -------------------------------- + Excitation n. 4: 10.752204 eV + -------------------------------- + 6 -> 10 = 0.191398 + 6 -> 11 = -0.342262 + 6 -> 15 = -0.149403 + 6 -> 16 = -0.267061 + 7 -> 10 = 0.342262 + 7 -> 11 = 0.191398 + 7 -> 15 = -0.267061 + 7 -> 16 = 0.149403 + + -------------------------------- + Excitation n. 5: 10.752204 eV + -------------------------------- + 6 -> 10 = -0.342262 + 6 -> 11 = -0.191398 + 6 -> 15 = 0.267061 + 6 -> 16 = -0.149403 + 7 -> 10 = 0.191398 + 7 -> 11 = -0.342262 + 7 -> 15 = -0.149403 + 7 -> 16 = -0.267061 + + -------------------------------- + Excitation n. 6: 13.595489 eV + -------------------------------- + 5 -> 9 = -0.677970 + 5 -> 14 = 0.161774 + 5 -> 21 = -0.090594 + + -------------------------------- + Excitation n. 7: 13.977102 eV + -------------------------------- + 5 -> 13 = 0.204654 + 7 -> 9 = -0.640025 + 7 -> 14 = 0.184864 + 7 -> 21 = -0.110256 + + -------------------------------- + Excitation n. 8: 13.977102 eV + -------------------------------- + 5 -> 12 = 0.204654 + 6 -> 9 = -0.640025 + 6 -> 14 = 0.184864 + 6 -> 21 = -0.110256 + + -------------------------------- + Excitation n. 9: 13.979075 eV + -------------------------------- + 4 -> 9 = 0.130913 + 5 -> 8 = 0.625217 + 5 -> 17 = 0.165571 + 6 -> 10 = 0.166825 + 7 -> 11 = -0.166825 + + -------------------------------- + Excitation n. 10: 14.243450 eV + -------------------------------- + 5 -> 12 = 0.667515 + 5 -> 23 = 0.092702 + 6 -> 9 = 0.195625 + + --------------------------------------------------------------------------------------------------- + First-order dynamical correction to static Bethe-Salpeter excitation energies + --------------------------------------------------------------------------------------------------- + BSE neutral excitation must be lower than the GW gap = 19.197991 eV + --------------------------------------------------------------------------------------------------- + # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) + --------------------------------------------------------------------------------------------------- + 1 10.106657 9.655362 -0.451294 1.046537 + 2 10.415608 10.005221 -0.410387 1.133984 + 3 10.415608 10.005221 -0.410387 1.133984 + 4 10.752204 10.315760 -0.436444 1.074468 + 5 10.752204 10.315760 -0.436444 1.074468 + 6 13.595489 13.569829 -0.025660 0.988219 + 7 13.977102 13.936286 -0.040817 1.002786 + 8 13.977102 13.936286 -0.040817 1.002786 + 9 13.979075 13.901870 -0.077205 0.998825 + 10 14.243450 14.213832 -0.029618 1.001115 + --------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + | BSE calculation: triplet manifold | + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.294900 | 8.024647 | + | 2 | 0.318178 | 8.658054 | + | 3 | 0.318178 | 8.658054 | + | 4 | 0.332316 | 9.042770 | + | 5 | 0.332316 | 9.042770 | + | 6 | 0.371413 | 10.106657 | + | 7 | 0.440157 | 11.977287 | + | 8 | 0.440157 | 11.977287 | + | 9 | 0.474664 | 12.916274 | + | 10 | 0.502425 | 13.671682 | + | 11 | 0.502425 | 13.671682 | + | 12 | 0.506796 | 13.790628 | + | 13 | 0.521814 | 14.199274 | + | 14 | 0.521814 | 14.199274 | + | 15 | 0.534939 | 14.556428 | + | 16 | 0.540651 | 14.711858 | + | 17 | 0.540651 | 14.711858 | + | 18 | 0.544992 | 14.829997 | + | 19 | 0.544992 | 14.829997 | + | 20 | 0.547935 | 14.910078 | + | 21 | 0.562144 | 15.296730 | + | 22 | 0.569616 | 15.500027 | + | 23 | 0.569616 | 15.500027 | + | 24 | 0.592441 | 16.121137 | + | 25 | 0.594557 | 16.178709 | + | 26 | 0.594557 | 16.178709 | + | 27 | 0.598244 | 16.279060 | + | 28 | 0.598244 | 16.279060 | + | 29 | 0.602406 | 16.392304 | + | 30 | 0.609678 | 16.590177 | + | 31 | 0.647436 | 17.617626 | + | 32 | 0.650368 | 17.697419 | + ------------------------------------------------------------- + + + -------------------------------- + Excitation n. 1: 8.024647 eV + -------------------------------- + 6 -> 10 = 0.365580 + 6 -> 15 = -0.335491 + 6 -> 25 = 0.079281 + 7 -> 11 = -0.365580 + 7 -> 16 = -0.335491 + 7 -> 26 = -0.079281 + + -------------------------------- + Excitation n. 2: 8.658054 eV + -------------------------------- + 5 -> 10 = 0.534012 + 5 -> 15 = -0.454463 + 5 -> 25 = 0.081967 + + -------------------------------- + Excitation n. 3: 8.658054 eV + -------------------------------- + 5 -> 11 = 0.534012 + 5 -> 16 = 0.454463 + 5 -> 26 = 0.081967 + + -------------------------------- + Excitation n. 4: 9.042770 eV + -------------------------------- + 6 -> 10 = 0.339385 + 6 -> 11 = 0.154529 + 6 -> 15 = -0.297356 + 6 -> 16 = 0.135453 + 7 -> 10 = -0.154529 + 7 -> 11 = 0.339385 + 7 -> 15 = 0.135453 + 7 -> 16 = 0.297356 + + -------------------------------- + Excitation n. 5: 9.042770 eV + -------------------------------- + 6 -> 10 = 0.154529 + 6 -> 11 = -0.339385 + 6 -> 15 = -0.135453 + 6 -> 16 = -0.297356 + 7 -> 10 = 0.339385 + 7 -> 11 = 0.154529 + 7 -> 15 = -0.297356 + 7 -> 16 = 0.135453 + + -------------------------------- + Excitation n. 6: 10.106657 eV + -------------------------------- + 6 -> 11 = 0.382459 + 6 -> 16 = 0.316477 + 7 -> 10 = 0.382459 + 7 -> 15 = -0.316477 + + -------------------------------- + Excitation n. 7: 11.977287 eV + -------------------------------- + 4 -> 10 = -0.528526 + 4 -> 15 = 0.455215 + 4 -> 25 = -0.083779 + + -------------------------------- + Excitation n. 8: 11.977287 eV + -------------------------------- + 4 -> 11 = -0.528526 + 4 -> 16 = -0.455215 + 4 -> 26 = -0.083779 + + -------------------------------- + Excitation n. 9: 12.916274 eV + -------------------------------- + 4 -> 8 = -0.071908 + 5 -> 9 = -0.655723 + 5 -> 14 = 0.150386 + 5 -> 21 = -0.148272 + 6 -> 12 = 0.084474 + 7 -> 13 = 0.084474 + + -------------------------------- + Excitation n. 10: 13.671682 eV + -------------------------------- + 5 -> 13 = -0.287615 + 7 -> 9 = 0.589119 + 7 -> 14 = -0.206480 + 7 -> 21 = 0.133600 + + --------------------------------------------------------------------------------------------------- + First-order dynamical correction to static Bethe-Salpeter excitation energies + --------------------------------------------------------------------------------------------------- + BSE neutral excitation must be lower than the GW gap = 19.197991 eV + --------------------------------------------------------------------------------------------------- + # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) + --------------------------------------------------------------------------------------------------- + 1 8.024647 7.420223 -0.604424 1.071862 + 2 8.658054 7.863913 -0.794141 1.737201 + 3 8.658054 7.863913 -0.794141 1.737201 + 4 9.042770 8.453124 -0.589646 1.087014 + 5 9.042770 8.453124 -0.589646 1.087014 + 6 10.106657 9.655362 -0.451294 1.046537 + 7 11.977287 11.401180 -0.576106 1.073915 + 8 11.977287 11.401180 -0.576106 1.073915 + 9 12.916274 12.817385 -0.098890 0.982918 + 10 13.671682 13.616046 -0.055636 1.004174 + --------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + Tr@BSE@G0W0 correlation energy (singlet) = -0.3869875761 + Tr@BSE@G0W0 correlation energy (triplet) = -0.0921289071 + Tr@BSE@G0W0 correlation energy = -0.4791164832 + Tr@BSE@G0W0 total energy = -109.4641151397 + ------------------------------------------------------------------------------- + + Total CPU time for G0W0 = 424.592 seconds + + Total CPU time for QuAcK = 485.524 seconds +