mveril/QUESTDB
1
1
Fork 0
forked from PTEROSOR/QUESTDB
Code Issues Pull Requests Releases Wiki Activity

Merge branch 'master' into website

Browse Source
This commit is contained in:
Mickaël Véril 2020-11-26 11:11:22 +01:00
commit 5836bc83f6
14 changed files with 15769 additions and 4661 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

14723
Data/QUESTDB.nb
View File

File diff suppressed because it is too large Load Diff

14
Manuscript/QUESTDB.bib
View File

@ -1,13 +1,25 @@
%% This BibTeX bibliography file was created using BibDesk.
%% http://bibdesk.sourceforge.net/
%% Created for Pierre-Francois Loos at 2020-11-23 11:06:10 +0100
%% Created for Pierre-Francois Loos at 2020-11-25 13:44:50 +0100
%% Saved with string encoding Unicode (UTF-8)
@article{Lee_2020,
author = {Joonho Lee and Fionn D. Malone and David R. Reichman},
date-added = {2020-11-25 13:44:34 +0100},
date-modified = {2020-11-25 13:44:34 +0100},
doi = {10.1063/5.0024835},
journal = {J. Chem. Phys.},
pages = {126101},
title = {The performance of phaseless auxiliary-field quantum Monte Carlo on the ground state electronic energy of benzene},
volume = {153},
year = {2020},
Bdsk-Url-1 = {https://doi.org/10.1063/5.0024835}}
@article{Loos_2019d,
author = {P. F. Loos and B. Pradines and A. Scemama and J. Toulouse and E. Giner},
date-added = {2020-11-23 11:06:04 +0100},

177
Manuscript/SI/QUESTDB.bib
View File

@ -14,12 +14,9 @@
date-added = {2020-11-23 18:58:14 +0100},
date-modified = {2020-11-23 19:58:30 +0100},
doi = {10.1063/1.1747291},
eprint = {https://doi.org/10.1063/1.1747291},
journal = {J. Chem. Phys.},
number = {5},
pages = {470--481},
title = {Spectral Resemblances of Cata-Condensed Hydrocarbons},
url = {https://doi.org/10.1063/1.1747291},
volume = {17},
year = {1949},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1747291}}
@ -29,13 +26,10 @@
date-added = {2020-11-23 18:53:06 +0100},
date-modified = {2020-11-23 18:53:13 +0100},
doi = {10.1080/00268976200100451},
eprint = {https://doi.org/10.1080/00268976200100451},
journal = {Mol. Phys.},
number = {4},
pages = {397--405},
publisher = {Taylor & Francis},
title = {The crystal spectrum of naphthalene in the region 3200 {\AA} to 2200 {\AA}},
url = {https://doi.org/10.1080/00268976200100451},
volume = {5},
year = {1962},
Bdsk-Url-1 = {https://doi.org/10.1080/00268976200100451}}
@ -48,10 +42,8 @@
doi = {https://doi.org/10.1016/0009-2614(75)85066-4},
issn = {0009-2614},
journal = {Chem. Phys. Lett.},
number = {3},
pages = {472--478},
title = {Two-photon excitation spectra of naphthalene and naphthalene-d8},
url = {http://www.sciencedirect.com/science/article/pii/0009261475850664},
volume = {31},
year = {1975},
Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261475850664},
@ -65,10 +57,8 @@
doi = {https://doi.org/10.1016/0009-2614(81)80388-0},
issn = {0009-2614},
journal = {Chem. Phys. Lett.},
number = {3},
pages = {471--478},
title = {Two-photon spectroscopy of the low-lying singlet states of naphthalene and acenaphthene},
url = {http://www.sciencedirect.com/science/article/pii/0009261481803880},
volume = {84},
year = {1981},
Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261481803880},
@ -82,10 +72,8 @@
doi = {https://doi.org/10.1016/0022-2852(68)90143-4},
issn = {0022-2852},
journal = {J. Mol. Spectrosc.},
number = {1},
pages = {67--71},
title = {The intensity of absorption of naphthalene from 30 000 cm$^{-1}$ to 53 000 cm$^{-1}$},
url = {http://www.sciencedirect.com/science/article/pii/0022285268901434},
volume = {26},
year = {1968},
Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285268901434},
@ -99,10 +87,8 @@
doi = {https://doi.org/10.1016/0009-2614(72)80401-9},
issn = {0009-2614},
journal = {Chem. Phys. Lett.},
number = {3},
pages = {464--469},
title = {Electron energy-loss spectroscopy of naphthalene vapor},
url = {http://www.sciencedirect.com/science/article/pii/0009261472804019},
volume = {16},
year = {1972},
Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261472804019},
@ -113,12 +99,9 @@
date-added = {2020-11-23 16:15:30 +0100},
date-modified = {2020-11-23 17:21:54 +0100},
doi = {10.1063/1.472430},
eprint = {https://doi.org/10.1063/1.472430},
journal = {J. Chem. Phys.},
number = {14},
pages = {5886--5900},
title = {A new implementation of the second-order polarization propagator approximation (SOPPA): The excitation spectra of benzene and naphthalene},
url = {https://doi.org/10.1063/1.472430},
volume = {105},
year = {1996},
Bdsk-Url-1 = {https://doi.org/10.1063/1.472430}}
@ -131,10 +114,8 @@
doi = {https://doi.org/10.1016/0009-2614(69)85045-1},
issn = {0009-2614},
journal = {Chem. Phys. Lett.},
number = {7},
pages = {504--507},
title = {Formation of triplet naphthalene by energy transfer from Hg($6^3$ P$_0$) atoms, observed by a modulation technique},
url = {http://www.sciencedirect.com/science/article/pii/0009261469850451},
volume = {3},
year = {1969},
Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261469850451},
@ -145,12 +126,9 @@
date-added = {2020-11-23 16:02:26 +0100},
date-modified = {2020-11-23 16:11:58 +0100},
doi = {10.1063/1.1676881},
eprint = {https://doi.org/10.1063/1.1676881},
journal = {J. Chem. Phys.},
number = {1},
pages = {400--403},
title = {Gas-Phase Absorption Spectrum of Triplet Naphthalene in the 220-300 nm and 410-620 nm Wavelength Regions},
url = {https://doi.org/10.1063/1.1676881},
volume = {56},
year = {1972},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1676881}}
@ -166,7 +144,6 @@
pages = {9859-9865},
publisher = {The Royal Society of Chemistry},
title = {Coupled-cluster calculations of the lowest 0--0 bands of the electronic excitation spectrum of naphthalene},
url = {http://dx.doi.org/10.1039/C3CP54421D},
volume = {16},
year = {2014},
Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3CP54421D}}
@ -176,12 +153,9 @@
date-added = {2020-11-23 15:32:10 +0100},
date-modified = {2020-11-23 15:32:17 +0100},
doi = {10.1021/acs.jctc.6b00245},
eprint = {https://doi.org/10.1021/acs.jctc.6b00245},
journal = {J. Chem. Theory Comput.},
number = {6},
pages = {2652--2660},
title = {Low-Lying $\pi\pi^*$ States of Heteroaromatic Molecules: A Challenge for Excited State Methods},
url = {https://doi.org/10.1021/acs.jctc.6b00245},
volume = {12},
year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.6b00245}}
@ -191,13 +165,10 @@
date-added = {2020-11-23 15:30:45 +0100},
date-modified = {2020-11-23 15:31:06 +0100},
doi = {10.1021/acs.jctc.7b00302},
eprint = {https://doi.org/10.1021/acs.jctc.7b00302},
journal = {J. Chem. Theory. Comput.},
note = {PMID: 28719203},
number = {9},
pages = {4297--4306},
title = {Singlet La and Lb Bands for N-Acenes (N = 2--7): A CASSCF/CASPT2 Study},
url = {https://doi.org/10.1021/acs.jctc.7b00302},
volume = {13},
year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b00302}}
@ -220,10 +191,8 @@
doi = {https://doi.org/10.1016/0301-0104(94)87016-0},
issn = {0301-0104},
journal = {Chem. Phys.},
number = {3},
pages = {395--409},
title = {A Theoretical Study of the Electronic Spectrum of Naphthalene},
url = {http://www.sciencedirect.com/science/article/pii/0301010494870160},
volume = {179},
year = {1994},
Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0301010494870160},
@ -234,13 +203,10 @@
date-added = {2020-11-23 14:30:30 +0100},
date-modified = {2020-11-23 14:30:37 +0100},
doi = {10.1021/jp506237u},
eprint = {https://doi.org/10.1021/jp506237u},
journal = {J. Phys. Chem. A},
note = {PMID: 25093249},
number = {34},
pages = {6965--6970},
title = {Low-Lying Electronic States of Cyclopentadienone},
url = {https://doi.org/10.1021/jp506237u},
volume = {118},
year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1021/jp506237u}}
@ -250,12 +216,9 @@
date-added = {2020-11-23 13:54:09 +0100},
date-modified = {2020-11-23 13:54:16 +0100},
doi = {10.1021/ja00966a047},
eprint = {https://doi.org/10.1021/ja00966a047},
journal = {J. Am. Chem. Soc.},
number = {14},
pages = {3433--3434},
title = {2,4-Di-t-butyl- and 3-t-Butylcyclopentadienones},
url = {https://doi.org/10.1021/ja00966a047},
volume = {88},
year = {1966},
Bdsk-Url-1 = {https://doi.org/10.1021/ja00966a047}}
@ -265,12 +228,9 @@
date-added = {2020-11-23 13:26:24 +0100},
date-modified = {2020-11-23 13:26:36 +0100},
doi = {10.1063/1.1482706},
eprint = {https://doi.org/10.1063/1.1482706},
journal = {J. Chem. Phys.},
number = {4},
pages = {1649--1659},
title = {Electronic Excited States of Conjugated Cyclic Ketones and Thioketones: A Theoretical Study},
url = {https://doi.org/10.1063/1.1482706},
volume = {117},
year = {2002},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1482706}}
@ -286,7 +246,6 @@
pages = {25272-25283},
publisher = {The Royal Society of Chemistry},
title = {The role of vibronic coupling in the electronic spectroscopy of maleimide: a multi-mode and multi-state quantum dynamics study},
url = {http://dx.doi.org/10.1039/D0CP04514D},
volume = {22},
year = {2020},
Bdsk-Url-1 = {http://dx.doi.org/10.1039/D0CP04514D}}
@ -296,12 +255,9 @@
date-added = {2020-11-22 11:42:22 +0100},
date-modified = {2020-11-22 18:04:41 +0100},
doi = {10.1063/1.1676756},
eprint = {https://doi.org/10.1063/1.1676756},
journal = {J. Chem. Phys.},
number = {9},
pages = {4337--4342},
title = {Electronic Spectroscopy of Maleimide and Its Isoelectronic Molecules. I. Maleimide and N-Alkylmaleimides},
url = {https://doi.org/10.1063/1.1676756},
volume = {55},
year = {1971},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1676756}}
@ -311,12 +267,9 @@
date-added = {2020-11-22 11:32:49 +0100},
date-modified = {2020-11-22 11:32:53 +0100},
doi = {10.1021/jp0225572},
eprint = {http://dx.doi.org/10.1021/jp0225572},
journal = {J. Phys. Chem. A},
number = {36},
pages = {6995--7003},
title = {Theoretical Analysis of the Excited States in Maleimide},
url = {http://dx.doi.org/10.1021/jp0225572},
volume = {107},
year = {2003},
Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp0225572}}
@ -329,10 +282,8 @@
doi = {https://doi.org/10.1016/0022-2852(66)90260-8},
issn = {0022-2852},
journal = {J. Mol. Spectrosc.},
number = {1},
pages = {372--388},
title = {The Electronic Absorption Spectra of $n$-Diazirine, N$_1^15$-Diazirine, $d_1$-Diazirine, and $d_2$-Diazirine},
url = {http://www.sciencedirect.com/science/article/pii/0022285266902608},
volume = {19},
year = {1966},
Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0022285266902608},
@ -343,7 +294,6 @@
date-added = {2020-11-21 19:15:40 +0100},
date-modified = {2020-11-21 19:15:49 +0100},
journal = {Bull. Korean. Chem. Soc.},
number = {11},
pages = {1281--1287},
title = {Theoretical Studies of the Low-Lying Electronic States of Diazirine and 3,3'-Dimethyldiazirine},
volume = {20},
@ -374,12 +324,9 @@
date-added = {2020-11-21 17:15:09 +0100},
date-modified = {2020-11-21 17:26:24 +0100},
doi = {10.1063/1.436734},
eprint = {https://doi.org/10.1063/1.436734},
journal = {J. Chem. Phys.},
number = {4},
pages = {1604--1612},
title = {Distant Intramolecular Interaction Between Identical Chromophores: the $n-\pi^*$ Excited States of $p$-Benzoquinone},
url = {https://doi.org/10.1063/1.436734},
volume = {69},
year = {1978},
Bdsk-Url-1 = {https://doi.org/10.1063/1.436734}}
@ -389,12 +336,9 @@
date-added = {2020-11-21 17:06:39 +0100},
date-modified = {2020-11-21 17:24:56 +0100},
doi = {10.1063/1.1677047},
eprint = {https://doi.org/10.1063/1.1677047},
journal = {J. Chem. Phys.},
number = {11},
pages = {5358--5372},
title = {Electronic States and Spectra of $p$-Benzoquinone},
url = {https://doi.org/10.1063/1.1677047},
volume = {56},
year = {1972},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1677047}}
@ -410,7 +354,6 @@
pages = {367-375},
publisher = {The Royal Society of Chemistry},
title = {Vacuum ultraviolet absorption spectrum of p-benzoquinone},
url = {http://dx.doi.org/10.1039/F29868200367},
volume = {82},
year = {1986},
Bdsk-Url-1 = {http://dx.doi.org/10.1039/F29868200367}}
@ -420,11 +363,9 @@
date-added = {2020-11-21 16:53:15 +0100},
date-modified = {2020-11-21 16:53:23 +0100},
doi = {10.1021/ct5003797},
eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct5003797},
journal = {J. Chem. Theory Comput.},
pages = {3969--3979},
title = {Benchmark Study on the Triplet Excited-State Geometries and Phosphorescence Energies of Heterocyclic Compounds: Comparison Between TD-PBE0 and SAC-CI},
url = {http://pubs.acs.org/doi/abs/10.1021/ct5003797},
volume = {10},
year = {2014},
Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct5003797},
@ -445,12 +386,9 @@
date-added = {2020-11-21 16:47:51 +0100},
date-modified = {2020-11-21 16:47:59 +0100},
doi = {10.1063/1.4982940},
eprint = {https://doi.org/10.1063/1.4982940},
journal = {J. Chem. Phys.},
number = {18},
pages = {184303},
title = {An Experimental and Theoretical Investigation into the Electronically Excited States of \emph{para}-Benzoquinone},
url = {https://doi.org/10.1063/1.4982940},
volume = {146},
year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4982940}}
@ -460,12 +398,9 @@
date-added = {2020-11-21 16:43:59 +0100},
date-modified = {2020-11-21 16:44:09 +0100},
doi = {10.1063/1.5050622},
eprint = {https://doi.org/10.1063/1.5050622},
journal = {J. Chem. Phys.},
number = {17},
pages = {174308},
title = {An ab initio Investigation for Elastic and Electronically Inelastic Electron Scattering from \emph{para}-Nenzoquinone},
url = {https://doi.org/10.1063/1.5050622},
volume = {149},
year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1063/1.5050622}}
@ -475,12 +410,9 @@
date-added = {2020-11-21 16:40:51 +0100},
date-modified = {2020-11-21 17:24:16 +0100},
doi = {10.1021/jp013166a},
eprint = {https://doi.org/10.1021/jp013166a},
journal = {J. Phys. Chem. A},
number = {15},
pages = {3838--3849},
title = {Excited and Ionized States of p-Benzoquinone and Its Anion Radical: SAC-CI Theoretical Study},
url = {https://doi.org/10.1021/jp013166a},
volume = {106},
year = {2002},
Bdsk-Url-1 = {https://doi.org/10.1021/jp013166a}}
@ -492,10 +424,8 @@
doi = {https://doi.org/10.1016/S0301-0104(01)00241-5},
issn = {0301-0104},
journal = {Chem. Phys.},
number = {3},
pages = {275--318},
title = {Excited Electronic States of $p$-Benzoquinone},
url = {http://www.sciencedirect.com/science/article/pii/S0301010401002415},
volume = {264},
year = {2001},
Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010401002415},
@ -506,12 +436,9 @@
date-added = {2020-11-21 16:37:35 +0100},
date-modified = {2020-11-21 17:23:18 +0100},
doi = {10.1063/1.478918},
eprint = {https://doi.org/10.1063/1.478918},
journal = {J. Chem. Phys.},
number = {19},
pages = {9536--9546},
title = {Theoretical Study of the Electronic Spectrum of p-Benzoquinone},
url = {https://doi.org/10.1063/1.478918},
volume = {110},
year = {1999},
Bdsk-Url-1 = {https://doi.org/10.1063/1.478918}}
@ -544,10 +471,8 @@
doi = {https://doi.org/10.1016/0009-2614(85)85150-2},
issn = {0009-2614},
journal = {Chem. Phys. Lett.},
number = {4},
pages = {369--372},
title = {Two-Photon Absorption Study of 1,3,5-Hexatriene by CARS and CSRS},
url = {http://www.sciencedirect.com/science/article/pii/0009261485851502},
volume = {115},
year = {1985},
Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261485851502},
@ -558,12 +483,9 @@
date-added = {2020-11-20 19:43:06 +0100},
date-modified = {2020-11-21 17:30:36 +0100},
doi = {10.1063/1.447453},
eprint = {http://dx.doi.org/10.1063/1.447453},
journal = {J. Chem. Phys.},
number = {10},
pages = {4218--4229},
title = {Direct Absorption Spectroscopy of Jet-Cooled Polyenes. II. The 1 $^1B^+_u \leftarrow 1^1A_g^-$ Transitions of Butadienes and Hexatrienes},
url = {http://dx.doi.org/10.1063/1.447453},
volume = {81},
year = {1984},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.447453}}
@ -573,12 +495,9 @@
date-added = {2020-11-20 19:11:03 +0100},
date-modified = {2020-11-20 19:11:10 +0100},
doi = {10.1063/1.446683},
eprint = {https://doi.org/10.1063/1.446683},
journal = {J. Chem. Phys.},
number = {12},
pages = {6020--6024},
title = {The Excited States of 1,3-Butadiyne Determined by Electron Energy Loss Spectroscopy},
url = {https://doi.org/10.1063/1.446683},
volume = {80},
year = {1984},
Bdsk-Url-1 = {https://doi.org/10.1063/1.446683}}
@ -588,12 +507,9 @@
date-added = {2020-11-20 18:59:56 +0100},
date-modified = {2020-11-20 19:00:01 +0100},
doi = {10.1063/1.1681512},
eprint = {https://doi.org/10.1063/1.1681512},
journal = {J. Chem. Phys.},
number = {8},
pages = {3231--3237},
title = {Spectroscopic Properties of Polyenes. II. The Vacuum Ultraviolet Spectra of Cis‐ and Trans‐1,3,5‐Hexatriene},
url = {https://doi.org/10.1063/1.1681512},
volume = {60},
year = {1974},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1681512}}
@ -603,12 +519,9 @@
date-added = {2020-11-20 18:51:43 +0100},
date-modified = {2020-11-21 17:27:12 +0100},
doi = {10.1063/1.448956},
eprint = {https://doi.org/10.1063/1.448956},
journal = {J. Chem. Phys.},
number = {6},
pages = {2559--2565},
title = {The Lower Rydberg States of \emph{trans}-Hexatriene},
url = {https://doi.org/10.1063/1.448956},
volume = {82},
year = {1985},
Bdsk-Url-1 = {https://doi.org/10.1063/1.448956}}
@ -618,12 +531,9 @@
date-added = {2020-11-20 18:41:04 +0100},
date-modified = {2020-11-20 18:41:14 +0100},
doi = {10.1021/acs.jctc.8b00326},
eprint = {https://doi.org/10.1021/acs.jctc.8b00326},
journal = {J. Chem. Theory Comput.},
number = {8},
pages = {4097--4108},
title = {Linear-Response Density Cumulant Theory for Excited Electronic States},
url = {https://doi.org/10.1021/acs.jctc.8b00326},
volume = {14},
year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b00326}}
@ -633,12 +543,9 @@
date-added = {2020-11-20 18:34:43 +0100},
date-modified = {2020-11-20 18:34:52 +0100},
doi = {10.1063/1.446527},
eprint = {http://dx.doi.org/10.1063/1.446527},
journal = {J. Chem. Phys.},
number = {10},
pages = {4646--4650},
title = {A Vibronic Analysis of the Lower $\tilde{A}^1A^" \leftarrow \tilde{X}^1A'$ Singlet--Singlet and $\tilde{a}^3A^" \leftarrow \tilde{X}^1A'$ Triplet--Singlet Band Systems of Thioacrolein (2-Propenethial)},
url = {http://dx.doi.org/10.1063/1.446527},
volume = {80},
year = {1984},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.446527}}
@ -658,12 +565,9 @@
date-added = {2020-11-20 15:16:30 +0100},
date-modified = {2020-11-20 15:16:44 +0100},
doi = {10.1021/acs.jctc.6b00875},
eprint = {http://dx.doi.org/10.1021/acs.jctc.6b00875},
journal = {J. Chem. Theory Comput.},
number = {1},
pages = {202--209},
title = {Accuracy of Coupled Cluster Excitation Energies in Diffuse Basis Sets},
url = {http://dx.doi.org/10.1021/acs.jctc.6b00875},
volume = {13},
year = {2017},
Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b00875}}
@ -673,12 +577,9 @@
date-added = {2020-11-20 15:15:46 +0100},
date-modified = {2020-11-20 15:15:57 +0100},
doi = {10.1021/jp308634q},
eprint = {http://dx.doi.org/10.1021/jp308634q},
journal = {J. Phys. Chem. A},
number = {12},
pages = {2569-2579},
title = {Benchmarking for Perturbative Triple-Excitations in EE-EOM-CC Methods},
url = {http://dx.doi.org/10.1021/jp308634q},
volume = {117},
year = {2013},
Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp308634q}}
@ -698,12 +599,9 @@
date-added = {2020-11-20 11:09:10 +0100},
date-modified = {2020-11-20 11:15:29 +0100},
doi = {10.1080/00268976.2016.1235736},
eprint = {http://dx.doi.org/10.1080/00268976.2016.1235736},
journal = {Mol. Phys.},
number = {23},
pages = {3448-3463},
title = {Assessment of a Composite CC2/DFT Procedure for Calculating 0--0 Excitation Energies of Organic Molecules},
url = {http://dx.doi.org/10.1080/00268976.2016.1235736},
volume = {114},
year = {2016},
Bdsk-Url-1 = {http://dx.doi.org/10.1080/00268976.2016.1235736}}
@ -723,12 +621,9 @@
date-added = {2020-11-20 10:59:15 +0100},
date-modified = {2020-11-20 10:59:30 +0100},
doi = {10.1021/acs.chemrev.7b00577},
eprint = {https://doi.org/10.1021/acs.chemrev.7b00577},
journal = {Chem. Rev.},
number = {15},
pages = {7026--7068},
title = {Recent Advances and Perspectives on Nonadiabatic Mixed Quantum--Classical Dynamics},
url = {https://doi.org/10.1021/acs.chemrev.7b00577},
volume = {118},
year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.chemrev.7b00577}}
@ -738,7 +633,6 @@
date-added = {2020-11-19 11:33:34 +0100},
date-modified = {2020-11-19 11:35:04 +0100},
doi = {10.1021/jp962071j},
eprint = {https://doi.org/10.1021/jp962071j},
journal = {J. Phys. Chem.},
pages = {19357-19363},
title = {ONIOM: A Multilayered Integrated MO + MM Method for Geometry Optimizations and Single Point Energy Predictions. A Test for Diels-Alder Reactions and Pt(P(t-Bu)3)2 + H2 Oxidative Addition},
@ -751,7 +645,6 @@
date-added = {2020-11-19 11:33:14 +0100},
date-modified = {2020-11-19 11:33:49 +0100},
doi = {10.1063/1.472235},
eprint = {https://doi.org/10.1063/1.472235},
journal = {J. Chem. Phys.},
pages = {3654-3661},
title = {Energetics using the single point IMOMO (integrated molecular orbital+molecular orbital) calculations: Choices of computational levels and model system},
@ -800,7 +693,6 @@
date-added = {2020-11-19 09:57:39 +0100},
date-modified = {2020-11-19 09:57:44 +0100},
doi = {10.1063/1.1564061},
eprint = {https://doi.org/10.1063/1.1564061},
journal = {J. Chem. Phys.},
pages = {7751--7761},
title = {Geometry Optimizations with the Coupled-Cluster Model CC2 using the Resolution-of-the-Identity Approximation},
@ -836,7 +728,6 @@
date-added = {2020-11-18 16:24:22 +0100},
date-modified = {2020-11-18 16:24:29 +0100},
doi = {https://doi.org/10.1002/wcms.99},
eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/wcms.99},
journal = {WIREs Comput. Mol. Sci.},
pages = {566--584},
title = {Excited State Coupled Cluster Methods},
@ -860,7 +751,6 @@
date-added = {2020-11-18 08:50:40 +0100},
date-modified = {2020-11-18 08:50:48 +0100},
doi = {10.1063/1.1589003},
eprint = {https://doi.org/10.1063/1.1589003},
journal = {J. Chem. Phys.},
pages = {2991--3004},
title = {Analytic First Derivatives for General Coupled-Cluster and Configuration Interaction Models},
@ -883,7 +773,6 @@
date-added = {2020-11-18 08:49:13 +0100},
date-modified = {2020-11-18 08:49:21 +0100},
doi = {10.1063/1.1416173},
eprint = {https://doi.org/10.1063/1.1416173},
journal = {J. Chem. Phys.},
pages = {8263-8266},
title = {Coupled-Cluster Theory for Excited Electronic States: The Full Equation-Of-Motion Coupled-Cluster Single, Double, and Triple Excitation Method},
@ -897,7 +786,6 @@
date-added = {2020-11-18 08:47:43 +0100},
date-modified = {2020-11-18 08:47:54 +0100},
doi = {10.1002/(SICI)1097-461X(1998)68:1<1::AID-QUA1>3.0.CO;2-Z},
eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/%28SICI%291097-461X%281998%2968%3A1%3C1%3A%3AAID-QUA1%3E3.0.CO%3B2-Z},
journal = {Int. J. Quantum Chem.},
pages = {1--52},
title = {Response Functions from Fourier Component Variational Perturbation Theory Applied to a Time-Averaged Quasienergy},
@ -911,7 +799,6 @@
date-added = {2020-11-18 08:38:22 +0100},
date-modified = {2020-11-18 08:41:51 +0100},
doi = {10.1021/ct900489g},
eprint = {https://doi.org/10.1021/ct900489g},
journal = {J. Chem. Theory Comput.},
note = {PMID: 26614324},
pages = {107-126},
@ -925,7 +812,6 @@
date-added = {2020-11-18 08:37:54 +0100},
date-modified = {2020-11-18 08:38:08 +0100},
doi = {10.1021/ct100466k},
eprint = {https://doi.org/10.1021/ct100466k},
journal = {J. Chem. Theory Comput.},
note = {PMID: 26596152},
pages = {291-309},
@ -954,7 +840,6 @@
date-added = {2020-11-09 13:46:53 +0100},
date-modified = {2020-11-09 13:47:02 +0100},
doi = {https://doi.org/10.1002/qua.560120850},
eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/qua.560120850},
journal = {International Journal of Quantum Chemistry},
pages = {421-432},
title = {Calculation of properties with the coupled-cluster method},
@ -968,7 +853,6 @@
date-added = {2020-11-09 09:11:45 +0100},
date-modified = {2020-11-09 09:11:53 +0100},
doi = {10.1063/1.480352},
eprint = {https://doi.org/10.1063/1.480352},
journal = {J. Chem. Phys.},
pages = {9982-9999},
title = {A consistent third-order propagator method for electronic excitation},
@ -981,7 +865,6 @@
author = {Janus J. Eriksen},
date-added = {2020-11-04 21:15:49 +0100},
date-modified = {2020-11-04 21:15:58 +0100},
eprint = {2010.12304},
primaryclass = {physics.chem-ph},
title = {The Shape of FCI to Come},
year = {2020}}
@ -1003,7 +886,6 @@
date-added = {2020-11-04 21:14:08 +0100},
date-modified = {2020-11-04 21:14:48 +0100},
doi = {10.1063/5.0027617},
eprint = {https://doi.org/10.1063/5.0027617},
journal = {J. Chem. Phys.},
pages = {176101},
title = {The performance of CIPSI on the ground state electronic energy of benzene},
@ -1051,7 +933,6 @@
date-added = {2020-11-04 16:23:34 +0100},
date-modified = {2020-11-04 16:23:44 +0100},
doi = {10.1021/ar0402006},
eprint = {https://doi.org/10.1021/ar0402006},
journal = {Accounts of Chemical Research},
note = {PMID: 16489727},
pages = {83-91},
@ -1065,7 +946,6 @@
date-added = {2020-11-04 16:22:51 +0100},
date-modified = {2020-11-04 16:22:58 +0100},
doi = {10.1080/0144235021000053811},
eprint = {https://doi.org/10.1080/0144235021000053811},
journal = {International Reviews in Physical Chemistry},
pages = {527-655},
publisher = {Taylor & Francis},
@ -1327,7 +1207,6 @@
author = {Enhua Xu and Motoyuki Uejima and Seiichiro L. Ten-no},
date-added = {2020-10-26 13:14:41 +0100},
date-modified = {2020-10-26 13:14:41 +0100},
eprint = {2010.01850},
primaryclass = {physics.chem-ph},
title = {Towards near-exact solutions of molecular electronic structure: Full coupled-cluster reduction with a second-order perturbative correction},
year = {2020}}
@ -1500,7 +1379,6 @@
date-added = {2020-10-26 10:14:31 +0100},
date-modified = {2020-10-26 10:14:37 +0100},
doi = {10.1063/1.466321},
eprint = {https://doi.org/10.1063/1.466321},
journal = {J. Chem. Phys.},
pages = {4393-4400},
title = {Calculation of size‐intensive transition moments from the coupled cluster singles and doubles linear response function},
@ -1513,7 +1391,6 @@
date-added = {2020-10-26 10:12:44 +0100},
date-modified = {2020-10-26 10:12:51 +0100},
doi = {10.1063/1.464746},
eprint = {https://doi.org/10.1063/1.464746},
journal = {J. Chem. Phys.},
pages = {7029-7039},
title = {The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties},
@ -1541,7 +1418,6 @@
date-added = {2020-10-26 09:04:40 +0100},
date-modified = {2020-10-26 09:04:46 +0100},
doi = {10.1063/1.455827},
eprint = {https://doi.org/10.1063/1.455827},
journal = {J. Chem. Phys.},
pages = {3700-3703},
title = {Is coupled cluster singles and doubles (CCSD) more computationally intensive than quadratic configuration interaction (QCISD)?},
@ -1554,7 +1430,6 @@
date-added = {2020-10-26 09:04:10 +0100},
date-modified = {2020-10-26 10:03:17 +0100},
doi = {10.1063/1.455269},
eprint = {https://doi.org/10.1063/1.455269},
journal = {J. Chem. Phys.},
pages = {7382-7387},
title = {An efficient reformulation of the closed‐shell coupled cluster single and double excitation (CCSD) equations},
@ -1590,7 +1465,6 @@
date-added = {2020-09-08 20:46:45 +0200},
date-modified = {2020-09-08 20:46:53 +0200},
doi = {10.1002/cphc.200800718},
eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/cphc.200800718},
journal = {ChemPhysChem},
keywords = {benchmark calculations, complete basis set limit, DNA nucleic acid, molecular interactions, porphine},
pages = {282--289},
@ -1605,7 +1479,6 @@
author = {Thomas Applencourt and Kevin Gasperich and Anthony Scemama},
date-added = {2020-09-07 22:30:24 +0200},
date-modified = {2020-09-07 22:30:24 +0200},
eprint = {1812.06902},
primaryclass = {physics.chem-ph},
title = {Spin adaptation with determinant-based selected configuration interaction},
year = {2018}}
@ -1630,7 +1503,6 @@
date-added = {2020-09-07 14:07:47 +0200},
date-modified = {2020-09-07 14:07:55 +0200},
doi = {10.1021/ct500495n},
eprint = {http://dx.doi.org/10.1021/ct500495n},
journal = {J. Chem. Theory Comput.},
pages = {3757-3765},
title = {Benchmarking Coupled Cluster Methods on Valence Singlet Excited States},
@ -1643,7 +1515,6 @@
date-added = {2020-09-07 14:06:23 +0200},
date-modified = {2020-09-07 14:06:29 +0200},
doi = {10.1021/acs.jctc.6b00403},
eprint = {http://dx.doi.org/10.1021/acs.jctc.6b00403},
journal = {J. Chem. Theory Comput.},
pages = {4400--4422},
title = {Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks of Electronically Excited States},
@ -1657,7 +1528,6 @@
date-added = {2020-09-07 14:06:07 +0200},
date-modified = {2020-09-07 14:06:13 +0200},
doi = {10.1021/ct400097b},
eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct400097b},
journal = {J. Chem. Theory Comput.},
pages = {2368-2379},
title = {Excited-State Geometries of Heteroaromatic Compounds: A Comparative TD-DFT and SAC-CI Study},
@ -1671,7 +1541,6 @@
date-added = {2020-09-07 14:04:00 +0200},
date-modified = {2020-09-07 14:04:11 +0200},
doi = {10.1021/acs.jctc.6b00723},
eprint = {https://doi.org/10.1021/acs.jctc.6b00723},
journal = {J. Chem. Theory Comput.},
pages = {5477--5482},
title = {Investigation of the Impact of Different Terms in the Second Order Hamiltonian on Excitation Energies of Valence and Rydberg States},
@ -1684,7 +1553,6 @@
date-added = {2020-09-07 14:04:00 +0200},
date-modified = {2020-09-07 14:04:09 +0200},
doi = {10.1021/acs.jctc.8b00681},
eprint = {https://doi.org/10.1021/acs.jctc.8b00681},
journal = {J. Chem. Theory Comput.},
pages = {5859--5869},
title = {Accuracy of Coupled Cluster Excited State Potential Energy Surfaces},
@ -1697,7 +1565,6 @@
date-added = {2020-09-07 14:04:00 +0200},
date-modified = {2020-09-07 14:04:06 +0200},
doi = {10.1021/acs.jctc.9b00676},
eprint = {https://doi.org/10.1021/acs.jctc.9b00676},
journal = {J. Chem. Theory Comput.},
pages = {5523--5531},
title = {Accuracy of Spin-Component-Scaled CC2 Excitation Energies and Potential Energy Surfaces},
@ -1725,7 +1592,6 @@
date-added = {2020-09-07 13:54:50 +0200},
date-modified = {2020-09-07 13:54:56 +0200},
doi = {10.1063/1.472007},
eprint = {http://dx.doi.org/10.1063/1.472007},
journal = {J. Chem. Phys.},
pages = {1451--1459},
title = {Perturbative Triple Excitation Corrections to Coupled Cluster Singles and Doubles Excitation Energies},
@ -1751,7 +1617,6 @@
date-added = {2020-09-07 13:51:31 +0200},
date-modified = {2020-09-07 13:51:38 +0200},
doi = {10.1021/acs.jctc.7b00802},
eprint = {https://doi.org/10.1021/acs.jctc.7b00802},
journal = {J. Chem. Theory Comput.},
pages = {72--91},
title = {Exploring the Accuracy of a Low Scaling Similarity Transformed Equation of Motion Method for Vertical Excitation Energies},
@ -1765,7 +1630,6 @@
date-added = {2020-09-07 13:51:05 +0200},
date-modified = {2020-09-07 13:51:11 +0200},
doi = {10.1002/wcms.81},
eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/wcms.81},
journal = {WIREs Comput. Mol. Sci.},
pages = {73--78},
title = {The ORCA Program System},
@ -1779,7 +1643,6 @@
date-added = {2020-09-07 13:50:37 +0200},
date-modified = {2020-09-07 13:50:54 +0200},
doi = {10.1021/ct1002016},
eprint = {https://doi.org/10.1021/ct1002016},
journal = {J. Chem. Theory Comput.},
pages = {2339--2347},
title = {Parallel Calculation of CCSDT and Mk-MRCCSDT Energies},
@ -1820,7 +1683,6 @@
date-added = {2020-09-07 13:37:18 +0200},
date-modified = {2020-09-07 13:37:27 +0200},
doi = {10.1063/1.469817},
eprint = {https://doi.org/10.1063/1.469817},
journal = {J. Chem. Phys.},
pages = {1064--1076},
title = {Perturbative Treatment of the Similarity Transformed Hamiltonian in Equation-of-Motion Coupled-Cluster Approximations},
@ -1894,7 +1756,6 @@
date-added = {2020-09-07 10:09:43 +0200},
date-modified = {2020-09-07 10:09:43 +0200},
doi = {10.1002/wcms.82},
eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/wcms.82},
journal = {WIREs Comput. Mol. Sci.},
pages = {242-253},
title = {Molpro: a general-purpose quantum chemistry program package},
@ -1928,7 +1789,6 @@
date-added = {2020-09-07 09:28:19 +0200},
date-modified = {2020-09-07 09:28:26 +0200},
doi = {10.1063/1.474000},
eprint = {https://doi.org/10.1063/1.474000},
journal = {J. Chem. Phys.},
pages = {6441-6448},
title = {A New Method for Excited States: Similarity Transformed Equation-Of-Motion Coupled-Cluster Theory},
@ -1951,7 +1811,6 @@
date-added = {2020-09-07 09:26:23 +0200},
date-modified = {2020-09-07 09:26:30 +0200},
doi = {10.1063/1.4819401},
eprint = {https://doi.org/10.1063/1.4819401},
journal = {J. Chem. Phys.},
pages = {094105},
title = {An Efficient Linear-Scaling CCSD(T) Method Based on Local Natural Orbitals},
@ -1977,7 +1836,6 @@
date-added = {2020-09-07 09:09:06 +0200},
date-modified = {2020-09-07 09:09:17 +0200},
doi = {10.1021/jp501974p},
eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp501974p},
journal = {J. Phys. Chem. A},
pages = {4157--4171},
title = {How Method-Dependent Are Calculated Differences Between Vertical, Adiabatic and 0-0 Excitation Energies?},
@ -2046,7 +1904,6 @@
author = {Yuan Yao and Emmanuel Giner and Junhao Li and Julien Toulouse and C. J. Umrigar},
date-added = {2020-09-04 09:49:40 +0200},
date-modified = {2020-09-04 09:49:50 +0200},
eprint = {2004.10059},
primaryclass = {physics.chem-ph},
title = {Almost exact energies for the Gaussian-2 set with the semistochastic heat-bath configuration interaction method},
year = {2020}}
@ -2056,7 +1913,6 @@
author = {Pierre-Fran{\c c}ois Loos and Yann Damour and Anthony Scemama},
date-added = {2020-09-04 09:47:52 +0200},
date-modified = {2020-10-26 10:05:30 +0100},
eprint = {2008.11145},
primaryclass = {physics.chem-ph},
title = {The performance of CIPSI on the ground state electronic energy of benzene},
year = {2020}}
@ -2187,7 +2043,6 @@
author = {Norm M. Tubman and Daniel S. Levine and Diptarka Hait and Martin Head-Gordon and K. Birgitta Whaley},
date-added = {2020-09-03 21:52:47 +0200},
date-modified = {2020-09-03 21:52:47 +0200},
eprint = {1808.02049},
primaryclass = {cond-mat.str-el},
title = {An efficient deterministic perturbation theory for selected configuration interaction methods},
year = {2018}}
@ -2334,7 +2189,6 @@
date-added = {2020-09-01 22:50:44 +0200},
date-modified = {2020-09-01 22:51:03 +0200},
doi = {10.1021/acs.jpclett.9b03652},
eprint = {https://doi.org/10.1021/acs.jpclett.9b03652},
journal = {J. Phys. Chem. Lett.},
pages = {974--980},
title = {Is ADC(3) as Accurate as CC3 for Valence and Rydberg Transition Energies?},
@ -2347,7 +2201,6 @@
date-added = {2020-09-01 13:54:26 +0200},
date-modified = {2020-09-01 13:55:18 +0200},
doi = {10.1063/1.3689445},
eprint = {https://doi.org/10.1063/1.3689445},
journal = {J. Chem. Phys.},
pages = {104101},
title = {Benchmarking the performance of time-dependent density functional methods},
@ -2360,7 +2213,6 @@
date-added = {2020-09-01 13:52:35 +0200},
date-modified = {2020-09-01 13:52:45 +0200},
doi = {10.1063/1.2202732},
eprint = {https://doi.org/10.1063/1.2202732},
journal = {J. Chem. Phys.},
pages = {224105},
title = {Comparative assessment of density functional methods for 3d transition-metal chemistry},
@ -2468,7 +2320,6 @@
date-added = {2020-08-31 14:12:23 +0200},
date-modified = {2020-08-31 14:12:30 +0200},
doi = {10.1063/1.1811608},
eprint = {https://doi.org/10.1063/1.1811608},
journal = {J. Chem. Phys.},
pages = {11599-11613},
title = {HEAT: High accuracy extrapolated ab initio thermochemistry},
@ -2481,7 +2332,6 @@
date-added = {2020-08-31 14:11:45 +0200},
date-modified = {2020-08-31 14:11:52 +0200},
doi = {10.1063/1.2206789},
eprint = {https://doi.org/10.1063/1.2206789},
journal = {J. Chem. Phys.},
pages = {064108},
title = {High-accuracy extrapolated ab initio thermochemistry. II. Minor improvements to the protocol and a vital simplification},
@ -2494,7 +2344,6 @@
date-added = {2020-08-31 14:06:07 +0200},
date-modified = {2020-08-31 14:08:52 +0200},
doi = {10.1021/ct2002946},
eprint = {https://doi.org/10.1021/ct2002946},
journal = {Journal of Chemical Theory and Computation},
note = {PMID: 21836824},
pages = {2427-2438},
@ -2522,7 +2371,6 @@
date-added = {2020-08-31 13:53:50 +0200},
date-modified = {2020-08-31 13:53:58 +0200},
doi = {10.1063/1.473182},
eprint = {https://doi.org/10.1063/1.473182},
journal = {J. Chem. Phys.},
pages = {1063-1079},
title = {Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation},
@ -2535,7 +2383,6 @@
date-added = {2020-08-31 13:47:30 +0200},
date-modified = {2020-08-31 13:47:36 +0200},
doi = {10.1063/1.2436888},
eprint = {https://doi.org/10.1063/1.2436888},
journal = {J. Chem. Phys.},
pages = {084108},
title = {Gaussian-4 theory},
@ -2548,7 +2395,6 @@
date-added = {2020-08-31 13:46:42 +0200},
date-modified = {2020-08-31 13:46:53 +0200},
doi = {10.1063/1.477422},
eprint = {https://doi.org/10.1063/1.477422},
journal = {J. Chem. Phys.},
pages = {7764-7776},
title = {Gaussian-3 (G3) theory for molecules containing first and second-row atoms},
@ -2561,7 +2407,6 @@
date-added = {2020-08-31 13:45:32 +0200},
date-modified = {2020-08-31 13:45:46 +0200},
doi = {10.1063/1.456415},
eprint = {https://doi.org/10.1063/1.456415},
journal = {J. Chem. Phys.},
pages = {5622-5629},
title = {Gaussian‐1 theory: A general procedure for prediction of molecular energies},
@ -2791,7 +2636,6 @@
date-added = {2020-05-18 21:40:28 +0200},
date-modified = {2020-05-18 21:40:28 +0200},
doi = {10.1021/acs.jpca.7b05222},
eprint = {https://doi.org/10.1021/acs.jpca.7b05222},
journal = {J. Phys. Chem. A},
note = {PMID: 28738157},
pages = {6122-6134},
@ -2820,7 +2664,6 @@
date-added = {2020-05-18 21:40:28 +0200},
date-modified = {2020-05-18 21:40:28 +0200},
doi = {10.1063/1.471637},
eprint = {https://doi.org/10.1063/1.471637},
journal = {J. Chem. Phys.},
pages = {9047-9052},
title = {Stability analysis for solutions of the closed shell Kohn--Sham equation},
@ -3322,7 +3165,6 @@
date-added = {2020-05-18 21:40:28 +0200},
date-modified = {2020-05-18 21:40:28 +0200},
doi = {10.1021/acs.jctc.8b01271},
eprint = {https://doi.org/10.1021/acs.jctc.8b01271},
journal = {J. Chem. Theory Comput.},
note = {PMID: 30998361},
pages = {3710-3720},
@ -3385,7 +3227,6 @@
date-added = {2020-05-18 21:40:28 +0200},
date-modified = {2020-05-18 21:40:28 +0200},
doi = {10.1063/1.3624731},
eprint = {https://doi.org/10.1063/1.3624731},
journal = {J. Chem. Phys.},
pages = {074105},
title = {An O(N3) implementation of Hedin's GW approximation for molecules},
@ -3442,7 +3283,6 @@
date-added = {2020-05-18 21:40:28 +0200},
date-modified = {2020-05-18 21:40:28 +0200},
doi = {10.1021/acs.jctc.9b01025},
eprint = {https://doi.org/10.1021/acs.jctc.9b01025},
journal = {J. Chem. Theory Comput.},
note = {PMID: 32074452},
pages = {2216-2223},
@ -3551,7 +3391,6 @@
date-added = {2020-05-18 21:40:28 +0200},
date-modified = {2020-05-18 21:40:28 +0200},
doi = {10.1063/1.462485},
eprint = {https://doi.org/10.1063/1.462485},
journal = {J. Chem. Phys.},
pages = {489-494},
title = {Laplace transform techniques in M{\o}ller--Plesset perturbation theory},
@ -3564,7 +3403,6 @@
date-added = {2020-05-18 21:40:28 +0200},
date-modified = {2020-05-18 21:40:28 +0200},
doi = {10.1063/1.4974320},
eprint = {https://doi.org/10.1063/1.4974320},
journal = {J. Chem. Phys.},
pages = {044303},
title = {Quantitative characterization of exciton from GW + Bethe-Salpeter calculation},
@ -3615,7 +3453,6 @@
date-added = {2020-05-18 21:40:28 +0200},
date-modified = {2020-05-18 21:40:28 +0200},
doi = {10.1063/1.5051028},
eprint = {https://doi.org/10.1063/1.5051028},
journal = {J. Chem. Phys.},
pages = {101101},
title = {Communication: A hybrid Bethe--Salpeter/time-dependent density-functional-theory approach for excitation energies},
@ -3628,7 +3465,6 @@
date-added = {2020-05-18 21:40:28 +0200},
date-modified = {2020-05-18 21:40:28 +0200},
doi = {10.1063/1.5047030},
eprint = {https://doi.org/10.1063/1.5047030},
journal = {J. Chem. Phys.},
pages = {144106},
title = {Bethe-Salpeter correlation energies of atoms and molecules},
@ -3641,7 +3477,6 @@
date-added = {2020-05-18 21:40:28 +0200},
date-modified = {2020-05-18 21:40:28 +0200},
doi = {10.1063/1.5093396},
eprint = {https://doi.org/10.1063/1.5093396},
journal = {J. Chem. Phys.},
pages = {214112},
title = {GW Quasiparticle Energies of Atoms in Strong Magnetic Fields},
@ -3834,7 +3669,6 @@
date-added = {2020-05-18 21:40:28 +0200},
date-modified = {2020-05-18 21:40:28 +0200},
doi = {10.1021/ct5001268},
eprint = {https://doi.org/10.1021/ct5001268},
journal = {Journal of Chemical Theory and Computation},
note = {PMID: 26580770},
pages = {2498-2507},
@ -4462,7 +4296,6 @@
date-added = {2020-05-18 21:40:28 +0200},
date-modified = {2020-05-18 21:40:28 +0200},
doi = {10.1063/1.3656734},
eprint = {https://doi.org/10.1063/1.3656734},
journal = {J. Chem. Phys.},
pages = {151103},
title = {Communication: Orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionals},
@ -4475,7 +4308,6 @@
date-added = {2020-05-18 21:40:28 +0200},
date-modified = {2020-05-18 21:40:28 +0200},
doi = {10.1063/1.434318},
eprint = {https://doi.org/10.1063/1.434318},
journal = {J. Chem. Phys.},
pages = {3045-3050},
title = {Self‐consistent molecular orbital methods. XVIII. Constraints and stability in Hartree--Fock theory},
@ -4518,7 +4350,6 @@
date-added = {2020-05-18 21:40:28 +0200},
date-modified = {2020-05-18 21:40:28 +0200},
doi = {10.1021/jz401069f},
eprint = {https://doi.org/10.1021/jz401069f},
journal = {J. Phys. Chem. Lett.},
pages = {2197-2201},
title = {Low-Energy Charge-Transfer Excitons in Organic Solids from First-Principles: The Case of Pentacene},
@ -4573,7 +4404,6 @@
date-added = {2020-05-18 21:40:28 +0200},
date-modified = {2020-05-18 21:40:28 +0200},
doi = {10.1021/ja8087482},
eprint = {https://doi.org/10.1021/ja8087482},
journal = {J. Am. Chem. Soc.},
note = {PMID: 19239266},
pages = {2818-2820},
@ -4752,7 +4582,6 @@
date-added = {2020-05-18 21:40:28 +0200},
date-modified = {2020-05-18 21:40:28 +0200},
doi = {10.1021/acs.jpclett.7b02740},
eprint = {https://doi.org/10.1021/acs.jpclett.7b02740},
journal = {J. Phys. Chem. Lett.},
note = {PMID: 29280376},
pages = {306-312},
@ -4808,7 +4637,6 @@
date-added = {2020-05-18 21:40:28 +0200},
date-modified = {2020-05-18 21:40:28 +0200},
doi = {10.1063/1.4966920},
eprint = {https://doi.org/10.1063/1.4966920},
journal = {J. Chem. Phys.},
pages = {174305},
title = {GW-BSE approach on S1 vertical transition energy of large charge transfer compounds: A performance assessment},
@ -4859,7 +4687,6 @@
date-added = {2020-02-08 14:50:26 +0100},
date-modified = {2020-02-08 14:50:26 +0100},
doi = {10.1021/acs.jctc.7b00174},
eprint = {https://doi.org/10.1021/acs.jctc.7b00174},
journal = {J. Chem. Theory Comput.},
note = {PMID: 28489372},
pages = {3185--3197},
@ -5352,7 +5179,6 @@
date-added = {2020-01-01 21:36:51 +0100},
date-modified = {2020-01-01 21:36:51 +0100},
doi = {10.1021/jo051897r},
eprint = {http://dx.doi.org/10.1021/jo051897r},
journal = {J. Org. Chem.},
pages = {983--991},
title = {CASPT2 Study of the Decomposition of Nitrosomethane and Its Tautomerization Reactions in the Ground and Low-Lying Excited States},
@ -5365,7 +5191,6 @@
date-added = {2020-01-01 21:36:51 +0100},
date-modified = {2020-01-01 21:36:51 +0100},
doi = {10.1021/bk-2016-1234.ch002},
eprint = {arXiv:1607.06742},
title = {Using CIPSI nodes in diffusion Monte Carlo},
year = {2016},
Bdsk-Url-1 = {https://dx.doi.org/10.1021/bk-2016-1234.ch002}}
@ -7002,7 +6827,6 @@
date-added = {2020-01-01 21:36:51 +0100},
date-modified = {2020-01-01 21:36:52 +0100},
doi = {10.1063/1.4894482},
eprint = {http://dx.doi.org/10.1063/1.4894482},
journal = {J. Chem. Phys.},
pages = {104302},
title = {A Systematic Approach to Vertically Excited States of Ethylene Using Configuration Interaction and Coupled Cluster Techniques},
@ -12655,7 +12479,6 @@
date-added = {2019-10-24 20:19:01 +0200},
date-modified = {2019-10-24 20:19:01 +0200},
doi = {10.1021/acs.jctc.8b00591},
eprint = {https://doi.org/10.1021/acs.jctc.8b00591},
journal = {Journal of Chemical Theory and Computation},
note = {PMID: 30347156},
pages = {6240-6252},

102
Manuscript/SI/QUEST_WIREs-SI.tex
View File

@ -667,6 +667,108 @@ Thioacrolein & $^1 A'' (n \ra \pis)$ &0.000 &86.4 &2.17 &2.17 &2.14 &2.15 &2.1
\end{table}
\clearpage
\begin{figure}[h]
\centering
\includegraphics[width=0.9\textwidth]{histograms13}
\caption{Distribution of the error (in eV) in excitation energies (with respect to the TBE/aug-cc-pVTZ values) for various methods for the molecules of the QUEST database containing from one to three non-hydrogen atoms (closed-shell compounds only).
Only the ``safe'' TBEs are considered (see Table \ref{tab:TBE}).
See Table in the main text for the values of the corresponding statistical quantities.
QC and TM indicate that Q-CHEM and TURBOMOLE scaling factors are considered, respectively.
The SOS-CC2 and SCS-CC2 approaches are obtained with the latter code.}
\end{figure}
\begin{figure}[h]
\centering
\includegraphics[width=0.9\textwidth]{histograms4}
\caption{Distribution of the error (in eV) in excitation energies (with respect to the TBE/aug-cc-pVTZ values) for various methods for the molecules of the QUEST database containing four non-hydrogen atoms (closed-shell compounds only).
Only the ``safe'' TBEs are considered (see Table \ref{tab:TBE}).
See Table in the main text for the values of the corresponding statistical quantities.
QC and TM indicate that Q-CHEM and TURBOMOLE scaling factors are considered, respectively.
The SOS-CC2 and SCS-CC2 approaches are obtained with the latter code.}
\end{figure}
\begin{figure}[h]
\centering
\includegraphics[width=0.9\textwidth]{histograms56}
\caption{Distribution of the error (in eV) in excitation energies (with respect to the TBE/aug-cc-pVTZ values) for various methods for the molecules of the QUEST database containing five or six non-hydrogen atoms (closed-shell compounds only).
Only the ``safe'' TBEs are considered (see Table \ref{tab:TBE}).
See Table in the main text for the values of the corresponding statistical quantities.
QC and TM indicate that Q-CHEM and TURBOMOLE scaling factors are considered, respectively.
The SOS-CC2 and SCS-CC2 approaches are obtained with the latter code.}
\end{figure}
\begin{figure}[h]
\centering
\includegraphics[width=0.9\textwidth]{histograms710}
\caption{Distribution of the error (in eV) in excitation energies (with respect to the TBE/aug-cc-pVTZ values) for various methods for the molecules of the QUEST database containing from 7 and 10 non-hydrogen atoms (closed-shell compounds only).
Only the ``safe'' TBEs are considered (see Table \ref{tab:TBE}).
See Table in the main text for the values of the corresponding statistical quantities.
QC and TM indicate that Q-CHEM and TURBOMOLE scaling factors are considered, respectively.
The SOS-CC2 and SCS-CC2 approaches are obtained with the latter code.}
\end{figure}
\begin{figure}[h]
\centering
\includegraphics[width=0.9\textwidth]{histogramsnpi}
\caption{Distribution of the error (in eV) in excitation energies (with respect to the TBE/aug-cc-pVTZ values) for various methods for the $n \ra \pis$ excitations of the QUEST database (closed-shell compounds only).
Only the ``safe'' TBEs are considered (see Table \ref{tab:TBE}).
See Table in the main text for the values of the corresponding statistical quantities.
QC and TM indicate that Q-CHEM and TURBOMOLE scaling factors are considered, respectively.
The SOS-CC2 and SCS-CC2 approaches are obtained with the latter code.}
\end{figure}
\begin{figure}[h]
\centering
\includegraphics[width=0.9\textwidth]{histogramsppi}
\caption{Distribution of the error (in eV) in excitation energies (with respect to the TBE/aug-cc-pVTZ values) for various methods for the $\pi \ra \pis$ excitations of the QUEST database (closed-shell compounds only).
Only the ``safe'' TBEs are considered (see Table \ref{tab:TBE}).
See Table in the main text for the values of the corresponding statistical quantities.
QC and TM indicate that Q-CHEM and TURBOMOLE scaling factors are considered, respectively.
The SOS-CC2 and SCS-CC2 approaches are obtained with the latter code.}
\end{figure}
\begin{figure}[h]
\centering
\includegraphics[width=0.9\textwidth]{histogramsR}
\caption{Distribution of the error (in eV) in excitation energies (with respect to the TBE/aug-cc-pVTZ values) for various methods for the Rydberg excitations of the QUEST database (closed-shell compounds only).
Only the ``safe'' TBEs are considered (see Table \ref{tab:TBE}).
See Table in the main text for the values of the corresponding statistical quantities.
QC and TM indicate that Q-CHEM and TURBOMOLE scaling factors are considered, respectively.
The SOS-CC2 and SCS-CC2 approaches are obtained with the latter code.}
\end{figure}
\begin{figure}[h]
\centering
\includegraphics[width=0.9\textwidth]{histogramsV}
\caption{Distribution of the error (in eV) in excitation energies (with respect to the TBE/aug-cc-pVTZ values) for various methods for the valence excitations of the QUEST database (closed-shell compounds only).
Only the ``safe'' TBEs are considered (see Table \ref{tab:TBE}).
See Table in the main text for the values of the corresponding statistical quantities.
QC and TM indicate that Q-CHEM and TURBOMOLE scaling factors are considered, respectively.
The SOS-CC2 and SCS-CC2 approaches are obtained with the latter code.}
\end{figure}
\begin{figure}[h]
\centering
\includegraphics[width=0.9\textwidth]{histogramsS}
\caption{Distribution of the error (in eV) in excitation energies (with respect to the TBE/aug-cc-pVTZ values) for various methods for the singlet excitations of the QUEST database (closed-shell compounds only).
Only the ``safe'' TBEs are considered (see Table \ref{tab:TBE}).
See Table in the main text for the values of the corresponding statistical quantities.
QC and TM indicate that Q-CHEM and TURBOMOLE scaling factors are considered, respectively.
The SOS-CC2 and SCS-CC2 approaches are obtained with the latter code.}
\end{figure}
\begin{figure}[h]
\centering
\includegraphics[width=0.9\textwidth]{histogramsT}
\caption{Distribution of the error (in eV) in excitation energies (with respect to the TBE/aug-cc-pVTZ values) for various methods for the triplet excitations of the QUEST database (closed-shell compounds only).
Only the ``safe'' TBEs are considered (see Table \ref{tab:TBE}).
See Table in the main text for the values of the corresponding statistical quantities.
QC and TM indicate that Q-CHEM and TURBOMOLE scaling factors are considered, respectively.
The SOS-CC2 and SCS-CC2 approaches are obtained with the latter code.}
\end{figure}
\clearpage
\bibliography{QUESTDB}

BIN
Manuscript/SI/histograms13.pdf Normal file
View File

Binary file not shown.

BIN
Manuscript/SI/histograms4.pdf Normal file
View File

Binary file not shown.

BIN
Manuscript/SI/histograms56.pdf Normal file
View File

Binary file not shown.

BIN
Manuscript/SI/histograms710.pdf Normal file
View File

Binary file not shown.

BIN
Manuscript/SI/histogramsR.pdf Normal file
View File

Binary file not shown.

BIN
Manuscript/SI/histogramsS.pdf Normal file
View File

Binary file not shown.

BIN
Manuscript/SI/histogramsT.pdf Normal file
View File

Binary file not shown.

BIN
Manuscript/SI/histogramsV.pdf Normal file
View File

Binary file not shown.

BIN
Manuscript/SI/histogramsnpi.pdf Normal file
View File

Binary file not shown.

BIN
Manuscript/SI/histogramsppi.pdf Normal file
View File

Binary file not shown.