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"journal-title": "Chem Rev"
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"volume": "39",
"author": "Krylov AI",
"year": "2006",
"journal-title": "Acc Chem Res"
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"year": "2006",
"journal-title": "J Chem Phys"
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"article-title": "Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals",
"volume": "115",
"author": "Mardirossian N",
"year": "2017",
"journal-title": "Mol Phys"
},
{
"key": "e_1_2_12_57_1",
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"first-page": "107",
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"volume": "6",
"author": "Goerigk L",
"year": "2010",
"journal-title": "J Chem Theory Comput"
},
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"volume": "13",
"author": "Goerigk L",
"year": "2011",
"journal-title": "Phys Chem Chem Phys"
},
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"key": "e_1_2_12_59_1",
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"volume": "7",
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"volume": "19",
"author": "Goerigk L",
"year": "2017",
"journal-title": "Phys Chem Chem Phys"
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"article-title": "Benchmarks for electronically excited states: CASPT2, CC2, CCSD and CC3",
"volume": "128",
"author": "Schreiber M",
"year": "2008",
"journal-title": "J Chem Phys"
},
{
"key": "e_1_2_12_62_1",
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"volume": "129",
"author": "Silva\u2010Junior MR",
"year": "2008",
"journal-title": "J Chem Phys"
},
{
"key": "e_1_2_12_63_1",
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"volume": "133",
"author": "Silva\u2010Junior MR",
"year": "2010",
"journal-title": "J Chem Phys"
},
{
"key": "e_1_2_12_64_1",
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"volume": "108",
"author": "Silva\u2010Junior MR",
"year": "2010",
"journal-title": "Mol Phys"
},
{
"key": "e_1_2_12_65_1",
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"first-page": "409",
"DOI": "10.1016/0009-2614(95)00841-Q",
"article-title": "The second\u2010order approximate coupled cluster singles and doubles model CC2",
"volume": "243",
"author": "Christiansen O",
"year": "1995",
"journal-title": "Chem Phys Lett"
},
{
"key": "e_1_2_12_66_1",
"doi-asserted-by": "crossref",
"first-page": "5154",
"DOI": "10.1063/1.1290013",
"article-title": "CC2 excitation energy calculations on large molecules using the resolution of the identity approximation",
"volume": "113",
"author": "H\u00e4ttig C",
"year": "2000",
"journal-title": "J Chem Phys"
},
{
"key": "e_1_2_12_67_1",
"doi-asserted-by": "crossref",
"first-page": "153",
"DOI": "10.1103/RevModPhys.40.153",
"article-title": "Equations\u2010of\u2010motion method and the extended shell model",
"volume": "40",
"author": "Rowe DJ",
"year": "1968",
"journal-title": "Rev Mod Phys"
},
{
"key": "e_1_2_12_68_1",
"doi-asserted-by": "crossref",
"first-page": "7029",
"DOI": "10.1063/1.464746",
"article-title": "The equation of motion coupled\u2010cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties",
"volume": "98",
"author": "Stanton JF",
"year": "1993",
"journal-title": "J Chem Phys"
},
{
"key": "e_1_2_12_69_1",
"doi-asserted-by": "crossref",
"first-page": "4393",
"DOI": "10.1063/1.466321",
"article-title": "Calculation of size\u2010intensive transition moments from the coupled cluster singles and doubles linear response function",
"volume": "100",
"author": "Koch H",
"year": "1994",
"journal-title": "J Chem Phys"
},
{
"key": "e_1_2_12_70_1",
"doi-asserted-by": "crossref",
"first-page": "1808",
"DOI": "10.1063/1.473322",
"article-title": "The CC3 model: an iterative coupled cluster approach including connected triples",
"volume": "106",
"author": "Koch H",
"year": "1997",
"journal-title": "J Chem Phys"
},
{
"key": "e_1_2_12_71_1",
"doi-asserted-by": "crossref",
"first-page": "5483",
"DOI": "10.1021/j100377a012",
"article-title": "Second\u2010order perturbation theory with a CASSCF reference function",
"volume": "94",
"author": "Andersson K",
"year": "1990",
"journal-title": "J Phys Chem"
},
{
"key": "e_1_2_12_72_1",
"doi-asserted-by": "crossref",
"first-page": "1218",
"DOI": "10.1063/1.462209",
"article-title": "Second\u2010order perturbation theory with a complete active space self\u2010consistent field reference function",
"volume": "96",
"author": "Andersson K",
"year": "1992",
"journal-title": "J Chem Phys"
},
{
"key": "e_1_2_12_73_1",
"author": "B O Roos KA",
"first-page": "219",
"year": "1996",
"volume-title": "Adv. Chem. Phys."
},
{
"key": "e_1_2_12_74_1",
"doi-asserted-by": "crossref",
"first-page": "104101",
"DOI": "10.1063/1.3689445",
"article-title": "Benchmarking the performance of time\u2010dependent density functional methods",
"volume": "136",
"author": "Leang SS",
"year": "2012",
"journal-title": "J Chem Phys"
},
{
"key": "e_1_2_12_75_1",
"doi-asserted-by": "crossref",
"first-page": "997",
"DOI": "10.1103/PhysRevLett.52.997",
"article-title": "Density\u2010functional theory for time\u2010dependent systems",
"volume": "52",
"author": "Runge E",
"year": "1984",
"journal-title": "Phys Rev Lett"
},
{
"key": "e_1_2_12_76_1",
"author": "Casida ME",
"first-page": "155",
"year": "1995",
"volume-title": "Time\u2010dependent density functional response theory for molecules recent advances in density functional methods"
},
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"key": "e_1_2_12_77_1",
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"volume": "63",
"author": "Casida ME",
"year": "2012",
"journal-title": "Annu Rev Phys Chem"
},
{
"key": "e_1_2_12_78_1",
"author": "Ullrich C",
"year": "2012",
"volume-title": "Time\u2010dependent density\u2010functional theory: concepts and applications. Oxford graduate texts"
},
{
"key": "e_1_2_12_79_1",
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"DOI": "10.1021/acs.jctc.7b00386",
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"volume": "13",
"author": "Schwabe T",
"year": "2017",
"journal-title": "J Chem Theory Comput"
},
{
"key": "e_1_2_12_80_1",
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"volume": "15",
"author": "Casanova\u2010Paez M",
"year": "2019",
"journal-title": "J Chem Theory Comput"
},
{
"key": "e_1_2_12_81_1",
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"article-title": "Assessing the Tamm\u2013Dancoff approximation, singlet\u2013singlet, and singlet\u2013triplet excitations with the latest long\u2010range corrected double\u2010hybrid density functionals",
"volume": "153",
"author": "Casanova\u2010Paez M",
"year": "2020",
"journal-title": "J Chem Phys"
},
{
"key": "e_1_2_12_82_1",
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"DOI": "10.1063/1.1508368",
"article-title": "Adiabatic time\u2010dependent density functional methods for excited state properties",
"volume": "117",
"author": "Furche F",
"year": "2002",
"journal-title": "J Chem Phys"
},
{
"key": "e_1_2_12_83_1",
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"first-page": "2376",
"DOI": "10.1021/ct200272b",
"article-title": "Assessing excited state methods by adiabatic excitation energies",
"volume": "7",
"author": "Send R",
"year": "2011",
"journal-title": "J Chem Theory Comput"
},
{
"key": "e_1_2_12_84_1",
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"first-page": "6623",
"DOI": "10.1039/C2CP42694C",
"article-title": "Benchmarks for 0\u20130 transitions of aromatic organic molecules: DFT/B3LYP, ADC(2), CC2, SOS\u2010CC2 and SCS\u2010CC2 compared to high\u2010resolution gas\u2010phase data",
"volume": "15",
"author": "Winter NOC",
"year": "2013",
"journal-title": "Phys Chem Chem Phys"
},
{
"key": "e_1_2_12_85_1",
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"article-title": "Theoretical 0\u20130 energies with chemical accuracy",
"volume": "9",
"author": "Loos PF",
"year": "2018",
"journal-title": "J Phys Chem Lett"
},
{
"key": "e_1_2_12_86_1",
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"volume": "15",
"author": "Loos PF",
"year": "2019",
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},
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"volume": "3",
"author": "Loos PF",
"year": "2019",
"journal-title": "ChemPhotoChem"
},
{
"key": "e_1_2_12_88_1",
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"first-page": "3544",
"DOI": "10.1063/1.1642595",
"article-title": "A density functional calculation of the vibronic structure of electronic absorption spectra",
"volume": "120",
"author": "Dierksen M",
"year": "2004",
"journal-title": "J Chem Phys"
},
{
"key": "e_1_2_12_89_1",
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"DOI": "10.1063/1.3418614",
"article-title": "Assessment of TD\u2010DFT methods and of various spin scaled CIS\n n\n D and CC2 versions for the treatment of low\u2010lying valence excitations of large organic dyes",
"volume": "132",
"author": "Goerigk L",
"year": "2010",
"journal-title": "J Chem Phys"
},
{
"key": "e_1_2_12_90_1",
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"DOI": "10.1021/ct300326f",
"article-title": "A TD\u2010DFT assessment of functionals for optical 0\u20130 transitions in solvated dyes",
"volume": "8",
"author": "Jacquemin D",
"year": "2012",
"journal-title": "J Chem Theory Comput"
},
{
"key": "e_1_2_12_91_1",
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"volume": "11",
"author": "Jacquemin D",
"year": "2015",
"journal-title": "J Chem Theory Comput"
},
{
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"first-page": "4213",
"DOI": "10.1021/acs.jctc.0c00154",
"article-title": "A new benchmark set for excitation energy of charge transfer states: systematic investigation of coupled cluster type methods",
"volume": "16",
"author": "Kozma B",
"year": "2020",
"journal-title": "J Chem Theory Comput"
},
{
"key": "e_1_2_12_93_1",
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"first-page": "586",
"DOI": "10.1021/acs.jpclett.5b02773",
"article-title": "Multiconfiguration pair\u2010density functional theory is as accurate as CASPT2 for electronic excitation",
"volume": "7",
"author": "Hoyer CE",
"year": "2016",
"journal-title": "J Phys Chem Lett"
},
{
"key": "e_1_2_12_94_1",
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"first-page": "4360",
"DOI": "10.1021/acs.jctc.8b00406",
"article-title": "A mountaineering strategy to excited states: highly\u2010accurate reference energies and benchmarks",
"volume": "14",
"author": "Loos PF",
"year": "2018",
"journal-title": "J Chem Theory Comput"
},
{
"key": "e_1_2_12_95_1",
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"first-page": "1939",
"DOI": "10.1021/acs.jctc.8b01205",
"article-title": "Reference energies for double excitations",
"volume": "15",
"author": "Loos PF",
"year": "2019",
"journal-title": "J Chem Theory Comput"
},
{
"key": "e_1_2_12_96_1",
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"DOI": "10.1021/acs.jctc.9b01216",
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"volume": "16",
"author": "Loos PF",
"year": "2020",
"journal-title": "J Chem Theory Comput"
},
{
"key": "e_1_2_12_97_1",
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"DOI": "10.1021/acs.jctc.0c00227",
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"volume": "16",
"author": "Loos PF",
"year": "2020",
"journal-title": "J Chem Theory Comput"
},
{
"key": "e_1_2_12_98_1",
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"first-page": "5021",
"DOI": "10.1063/1.1597635",
"article-title": "Analytic gradients for excited states in the coupled\u2010cluster model CC2 employing the resolution\u2010of\u2010the\u2010identity approximation",
"volume": "119",
"author": "K\u00f6hn A",
"year": "2003",
"journal-title": "J Chem Phys"
},
{
"key": "e_1_2_12_99_1",
"doi-asserted-by": "crossref",
"first-page": "4157",
"DOI": "10.1021/jp501974p",
"article-title": "How method\u2010dependent are calculated differences between vertical, adiabatic and 0\u20130 excitation energies?",
"volume": "118",
"author": "Fang C",
"year": "2014",
"journal-title": "J Phys Chem A"
},
{
"key": "e_1_2_12_100_1",
"doi-asserted-by": "crossref",
"first-page": "3448",
"DOI": "10.1080/00268976.2016.1235736",
"article-title": "Assessment of a composite CC2/DFT procedure for calculating 0\u20130 excitation energies of organic molecules",
"volume": "114",
"author": "Oruganti B",
"year": "2016",
"journal-title": "Mol Phys"
},
{
"key": "e_1_2_12_101_1",
"doi-asserted-by": "crossref",
"first-page": "7041",
"DOI": "10.1063/1.452353",
"article-title": "The full CCSDT model for molecular electronic structure",
"volume": "86",
"author": "Noga J",
"year": "1987",
"journal-title": "J Chem Phys"
},
{
"key": "e_1_2_12_102_1",
"doi-asserted-by": "crossref",
"first-page": "387",
"DOI": "10.1007/BF01117419",
"article-title": "Recursive intermediate factorization and complete computational linearization of the coupled\u2010cluster single, double, triple, and quadruple excitation equations",
"volume": "80",
"author": "Kucharski SA",
"year": "1991",
"journal-title": "Theoret Chim Acta"
},
{
"key": "e_1_2_12_103_1",
"doi-asserted-by": "crossref",
"first-page": "8263",
"DOI": "10.1063/1.1416173",
"article-title": "Coupled\u2010cluster theory for excited electronic states: the full equation\u2010of\u2010motion coupled\u2010cluster single, double, and triple excitation method",
"volume": "115",
"author": "Kucharski SA",
"year": "2001",
"journal-title": "J Chem Phys"
},
{
"key": "e_1_2_12_104_1",
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"first-page": "643",
"DOI": "10.1063/1.1378323",
"article-title": "The active\u2010space equation\u2010of\u2010motion coupled\u2010cluster methods for excited electronic states: full EOMCCSDt",
"volume": "115",
"author": "Kowalski K",
"year": "2001",
"journal-title": "J Chem Phys"
},
{
"key": "e_1_2_12_105_1",
"doi-asserted-by": "crossref",
"first-page": "2991",
"DOI": "10.1063/1.1589003",
"article-title": "Analytic first derivatives for general coupled\u2010cluster and configuration interaction models",
"volume": "119",
"author": "K\u00e1llay M",
"year": "2003",
"journal-title": "J Chem Phys"
},
{
"key": "e_1_2_12_106_1",
"doi-asserted-by": "crossref",
"first-page": "255",
"DOI": "10.1016/S0009-2614(00)00772-7",
"article-title": "High\u2010order determinantal equation\u2010of\u2010motion coupled\u2010cluster calculations for electronic excited states",
"volume": "326",
"author": "Hirata S",
"year": "2000",
"journal-title": "Chem Phys Lett"
},
{
"key": "e_1_2_12_107_1",
"doi-asserted-by": "crossref",
"first-page": "51",
"DOI": "10.1063/1.1753556",
"article-title": "Higher\u2010order equation\u2010of\u2010motion coupled\u2010cluster methods",
"volume": "121",
"author": "Hirata S",
"year": "2004",
"journal-title": "J Chem Phys"
},
{
"key": "e_1_2_12_108_1",
"doi-asserted-by": "crossref",
"first-page": "054106",
"DOI": "10.1063/1.3193710",
"article-title": "Fermion Monte Carlo without fixed nodes: a game of life, death, and annihilation in Slater determinant space",
"volume": "131",
"author": "Booth GH",
"year": "2009",
"journal-title": "J Chem Phys"
},
{
"key": "e_1_2_12_109_1",
"doi-asserted-by": "crossref",
"first-page": "174104",
"DOI": "10.1063/1.3407895",
"article-title": "Approaching chemical accuracy using full configuration\u2010interaction quantum Monte Carlo: a study of ionization potentials",
"volume": "132",
"author": "Booth GH",
"year": "2010",
"journal-title": "J Chem Phys"
},
{
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"DOI": "10.1063/1.3302277",
"article-title": "Communications: survival of the fittest: accelerating convergence in full configuration\u2010interaction quantum Monte Carlo",
"volume": "132",
"author": "Cleland D",
"year": "2010",
"journal-title": "J Chem Phys"
},
{
"key": "e_1_2_12_111_1",
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"first-page": "084104",
"DOI": "10.1063/1.3624383",
"article-title": "Breaking the carbon dimer: the challenges of multiple bond dissociation with full configuration interaction quantum Monte Carlo methods",
"volume": "135",
"author": "Booth GH",
"year": "2011",
"journal-title": "J Chem Phys"
},
{
"key": "e_1_2_12_112_1",
"doi-asserted-by": "crossref",
"first-page": "4441",
"DOI": "10.1021/ct300486d",
"article-title": "Full configuration interaction excitations of ethene and butadiene: resolution of an ancient question",
"volume": "8",
"author": "Daday C",
"year": "2012",
"journal-title": "J Chem Theory Comput"
},
{
"key": "e_1_2_12_113_1",
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"first-page": "134117",
"DOI": "10.1063/1.4932595",
"article-title": "An excited\u2010state approach within full configuration interaction quantum Monte Carlo",
"volume": "143",
"author": "Blunt NS",
"year": "2015",
"journal-title": "J Chem Phys"
},
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"DOI": "10.1063/1.5134006",
"article-title": "Unbiasing the initiator approximation in full configuration interaction quantum Monte Carlo",
"volume": "151",
"author": "Ghanem K",
"year": "2019",
"journal-title": "J Chem Phys"
},
{
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"article-title": "Converging high\u2010level coupled\u2010cluster energetics by Monte Carlo sampling and moment expansions",
"volume": "119",
"author": "Deustua JE",
"year": "2017",
"journal-title": "Phys Rev Lett"
},
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"key": "e_1_2_12_116_1",
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"first-page": "151101",
"DOI": "10.1063/1.5055769",
"article-title": "Communication: approaching exact quantum chemistry by cluster analysis of full configuration interaction quantum Monte Carlo wave functions",
"volume": "149",
"author": "Deustua JE",
"year": "2018",
"journal-title": "J Chem Phys"
},
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"key": "e_1_2_12_117_1",
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"first-page": "164111",
"DOI": "10.1063/1.4998614",
"article-title": "Excited states using semistochastic heat\u2010bath configuration interaction",
"volume": "147",
"author": "Holmes AA",
"year": "2017",
"journal-title": "J Chem Phys"
},
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"key": "e_1_2_12_118_1",
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"first-page": "2714",
"DOI": "10.1021/acs.jpca.8b01554",
"article-title": "Excited states of methylene, polyenes, and ozone from heat\u2010bath configuration interaction",
"volume": "122",
"author": "Chien AD",
"year": "2018",
"journal-title": "J Phys Chem A"
},
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"first-page": "214110",
"DOI": "10.1063/1.5055390",
"article-title": "Fast semistochastic heat\u2010bath configuration interaction",
"volume": "149",
"author": "Li J",
"year": "2018",
"journal-title": "J Chem Phys"
},
{
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"DOI": "10.1063/5.0018577",
"article-title": "Almost exact energies for the Gaussian\u20102 set with the semistochastic heat\u2010bath configuration interaction method",
"volume": "153",
"author": "Yao Y",
"year": "2020",
"journal-title": "The Journal of Chemical Physics"
},
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"first-page": "012015",
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"article-title": "Accurate many\u2010body electronic structure near the basis set limit: application to the chromium dimer",
"volume": "2",
"author": "Li J",
"year": "2020",
"journal-title": "Phys Rev Research"
},
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"first-page": "4633",
"DOI": "10.1021/acs.jpclett.7b02075",
"article-title": "Virtual orbital many\u2010body expansions: a possible route towards the full configuration interaction limit",
"volume": "8",
"author": "Eriksen JJ",
"year": "2017",
"journal-title": "J Phys Chem Lett"
},
{
"key": "e_1_2_12_123_1",
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"first-page": "5180",
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"volume": "14",
"author": "Eriksen JJ",
"year": "2018",
"journal-title": "J Chem Theory Comput"
},
{
"key": "e_1_2_12_124_1",
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"first-page": "4873",
"DOI": "10.1021/acs.jctc.9b00456",
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"volume": "15",
"author": "Eriksen JJ",
"year": "2019",
"journal-title": "J Chem Theory Comput"
},
{
"key": "e_1_2_12_125_1",
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"first-page": "7910",
"DOI": "10.1021/acs.jpclett.9b02968",
"article-title": "Generalized many\u2010body expanded full configuration interaction theory",
"volume": "27",
"author": "Eriksen JJ",
"year": "2019",
"journal-title": "J Phys Chem Lett"
},
{
"key": "e_1_2_12_126_1",
"doi-asserted-by": "crossref",
"first-page": "113001",
"DOI": "10.1103/PhysRevLett.121.113001",
"article-title": "Full coupled\u2010cluster reduction for accurate description of strong electron correlation",
"volume": "121",
"author": "Xu E",
"year": "2018",
"journal-title": "Phys Rev Lett"
},
{
"issue": "22",
"key": "e_1_2_12_127_1",
"doi-asserted-by": "crossref",
"first-page": "9775",
"DOI": "10.1021/acs.jpclett.0c03084",
"article-title": "Towards Near\u2010Exact Solutions of Molecular Electronic Structure: Full Coupled\u2010Cluster Reduction with a Second\u2010Order Perturbative Correction",
"volume": "11",
"author": "Xu E",
"year": "2020",
"journal-title": "The Journal of Physical Chemistry Letters"
},
{
"key": "e_1_2_12_128_1",
"doi-asserted-by": "crossref",
"first-page": "176101",
"DOI": "10.1063/5.0027617",
"article-title": "The performance of CIPSI on the ground state electronic energy of benzene",
"volume": "153",
"author": "Loos PF",
"year": "2020",
"journal-title": "J Chem Phys"
},
{
"issue": "1",
"key": "e_1_2_12_129_1",
"doi-asserted-by": "crossref",
"first-page": "418",
"DOI": "10.1021/acs.jpclett.0c03225",
"article-title": "The Shape of Full Configuration Interaction to Come",
"volume": "12",
"author": "Eriksen JJ",
"year": "2021",
"journal-title": "The Journal of Physical Chemistry Letters"
},
{
"key": "e_1_2_12_130_1",
"doi-asserted-by": "crossref",
"first-page": "23",
"DOI": "10.1103/PhysRev.183.23",
"article-title": "Studies in configuration interaction: the first\u2010row diatomic hydrides",
"volume": "183",
"author": "Bender CF",
"year": "1969",
"journal-title": "Phys Rev"
},
{
"key": "e_1_2_12_131_1",
"doi-asserted-by": "crossref",
"first-page": "5584",
"DOI": "10.1063/1.1671985",
"article-title": "Configuration interaction studies of ground and excited states of polyatomic molecules. I. the CI formulation and studies of formaldehyde",
"volume": "51",
"author": "Whitten JL",
"year": "1969",
"journal-title": "J Chem Phys"
},
{
"key": "e_1_2_12_132_1",
"doi-asserted-by": "crossref",
"first-page": "5745",
"DOI": "10.1063/1.1679199",
"article-title": "Iterative perturbation calculations of ground and excited state energies from multiconfigurational zeroth\u2010order wavefunctions",
"volume": "58",
"author": "Huron B",
"year": "1973",
"journal-title": "J Chem Phys"
},
{
"key": "e_1_2_12_133_1",
"doi-asserted-by": "crossref",
"first-page": "121",
"DOI": "10.1016/j.cplett.2005.06.107",
"article-title": "Important configurations in configuration interaction and coupled\u2010cluster wave functions",
"volume": "412",
"author": "Abrams ML",
"year": "2005",
"journal-title": "Chem Phys Lett"
},
{
"key": "e_1_2_12_134_1",
"doi-asserted-by": "crossref",
"first-page": "014108",
"DOI": "10.1063/1.2207621",
"article-title": "Select\u2010divide\u2010and\u2010conquer method for large\u2010scale configuration interaction",
"volume": "125",
"author": "Bunge CF",
"year": "2006",
"journal-title": "J Chem Phys"
},
{
"key": "e_1_2_12_135_1",
"doi-asserted-by": "crossref",
"first-page": "64",
"DOI": "10.1016/j.chemphys.2008.11.021",
"article-title": "A priori identification of configurational deadwood",
"volume": "356",
"author": "Bytautas L",
"year": "2009",
"journal-title": "Chem Phys"
},
{
"key": "e_1_2_12_136_1",
"doi-asserted-by": "crossref",
"first-page": "879",
"DOI": "10.1139/cjc-2013-0017",
"article-title": "Using perturbatively selected configuration interaction in quantum Monte Carlo calculations",
"volume": "91",
"author": "Giner E",
"year": "2013",
"journal-title": "Can J Chem"
},
{
"key": "e_1_2_12_137_1",
"doi-asserted-by": "crossref",
"first-page": "5286",
"DOI": "10.1021/ct5004252",
"article-title": "Spin density distribution in open\u2010shell transition metal systems: a comparative post\u2010Hartree\u2013Fock, density functional theory, and quantum Monte Carlo study of the CuCl Molecule",
"volume": "10",
"author": "Caffarel M",
"year": "2014",
"journal-title": "J Chem Theory Comput"
},
{
"key": "e_1_2_12_138_1",
"doi-asserted-by": "crossref",
"first-page": "044115",
"DOI": "10.1063/1.4905528",
"article-title": "Fixed\u2010node diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions",
"volume": "142",
"author": "Giner E",
"year": "2015",
"journal-title": "J Chem Phys"
},
{
"key": "e_1_2_12_139_1",
"doi-asserted-by": "crossref",
"first-page": "034101",
"DOI": "10.1063/1.4992127",
"article-title": "Hybrid stochastic\u2010deterministic calculation of the second\u2010order perturbative contribution of multireference perturbation theory",
"volume": "147",
"author": "Garniron Y",
"year": "2017",
"journal-title": "J Chem Phys"
},
{
"key": "e_1_2_12_140_1",
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"first-page": "151103",
"DOI": "10.1063/1.4947093",
"article-title": "Communication: toward an improved control of the fixed\u2010node error in quantum Monte Carlo: the case of the water molecule",
"volume": "144",
"author": "Caffarel M",
"year": "2016",
"journal-title": "J Chem Phys"
},
{
"key": "e_1_2_12_141_1",
"unstructured": "CaffarelM ApplencourtT GinerE ScemamaA.Using CIPSI nodes in diffusion Monte Carlo;2016. p. 15\u201346.",
"DOI": "10.1021/bk-2016-1234.ch002",
"doi-asserted-by": "crossref"
},
{
"key": "e_1_2_12_142_1",
"doi-asserted-by": "crossref",
"first-page": "3674",
"DOI": "10.1021/acs.jctc.6b00407",
"article-title": "Heat\u2010bath configuration interaction: an efficient selected configuration interaction algorithm inspired by heat\u2010Bath sampling",
"volume": "12",
"author": "Holmes AA",
"year": "2016",
"journal-title": "J Chem Theory Comput"
},
{
"key": "e_1_2_12_143_1",
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"first-page": "1595",
"DOI": "10.1021/acs.jctc.6b01028",
"article-title": "Semistochastic heat\u2010bath configuration interaction method: selected configuration interaction with semistochastic perturbation theory",
"volume": "13",
"author": "Sharma S",
"year": "2017",
"journal-title": "J Chem Theory Comput"
},
{
"key": "e_1_2_12_144_1",
"doi-asserted-by": "crossref",
"first-page": "1395",
"DOI": "10.1021/acs.jctc.7b01250",
"article-title": "Deterministic construction of nodal surfaces within quantum Monte Carlo: the case of FeS",
"volume": "14",
"author": "Scemama A",
"year": "2018",
"journal-title": "J Chem Theory Comput"
},
{
"key": "e_1_2_12_145_1",
"doi-asserted-by": "crossref",
"first-page": "034108",
"DOI": "10.1063/1.5041327",
"article-title": "Excitation energies from diffusion Monte Carlo using selected configuration interaction nodes",
"volume": "149",
"author": "Scemama A",
"year": "2018",
"journal-title": "J Chem Phys"
},
{
"key": "e_1_2_12_146_1",
"doi-asserted-by": "crossref",
"first-page": "064103",
"DOI": "10.1063/1.5044503",
"article-title": "Selected configuration interaction dressed by perturbation",
"volume": "149",
"author": "Garniron Y",
"year": "2018",
"journal-title": "J Chem Phys"
},
{
"key": "e_1_2_12_147_1",
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"first-page": "124114",
"DOI": "10.1063/1.4869192",
"article-title": "Adaptive multiconfigurational wave functions",
"volume": "140",
"author": "Evangelista FA",
"year": "2014",
"journal-title": "J Chem Phys"
},
{
"key": "e_1_2_12_148_1",
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"first-page": "044112",
"DOI": "10.1063/1.4955109",
"article-title": "A deterministic alternative to the full configuration interaction quantum Monte Carlo method",
"volume": "145",
"author": "Tubman NM",
"year": "2016",
"journal-title": "J Chem Phys"
},
{
"key": "e_1_2_12_149_1",
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"first-page": "2139",
"DOI": "10.1021/acs.jctc.8b00536",
"article-title": "Modern approaches to exact diagonalization and selected configuration interaction with the adaptive sampling CI method",
"volume": "16",
"author": "Tubman NM",
"year": "2020",
"journal-title": "J Chem Theory Comput"
},
{
"key": "e_1_2_12_150_1",
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"first-page": "161106",
"DOI": "10.1063/1.4948308",
"article-title": "Communication: an adaptive configuration interaction approach for strongly correlated electrons with tunable accuracy",
"volume": "144",
"author": "Schriber JB",
"year": "2016",
"journal-title": "J Chem Phys"
},
{
"key": "e_1_2_12_151_1",
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"first-page": "5354",
"DOI": "10.1021/acs.jctc.7b00725",
"article-title": "Adaptive configuration interaction for computing challenging electronic excited states with tunable accuracy",
"volume": "13",
"author": "Schriber JB",
"year": "2017",
"journal-title": "J Chem Theory Comput"
},
{
"key": "e_1_2_12_152_1",
"doi-asserted-by": "crossref",
"first-page": "1169",
"DOI": "10.1021/acs.jctc.5b01099",
"article-title": "iCI: iterative CI toward full CI",
"volume": "12",
"author": "Liu W",
"year": "2016",
"journal-title": "J Chem Theory Comput"
},
{
"key": "e_1_2_12_153_1",
"doi-asserted-by": "crossref",
"first-page": "164101",
"DOI": "10.1063/1.4981527",
"article-title": "Energy\u2010based truncation of multi\u2010determinant wavefunctions in quantum Monte Carlo",
"volume": "146",
"author": "Per MC",
"year": "2017",
"journal-title": "J Chem Phys"
},
{
"key": "e_1_2_12_154_1",
"doi-asserted-by": "crossref",
"first-page": "034102",
"DOI": "10.1063/1.4993214",
"article-title": "Selected configuration interaction method using sampled first\u2010order corrections to wave functions",
"volume": "147",
"author": "Ohtsuka Y",
"year": "2017",
"journal-title": "J Chem Phys"
},
{
"key": "e_1_2_12_155_1",
"doi-asserted-by": "crossref",
"first-page": "104102",
"DOI": "10.1063/1.4977727",
"article-title": "Incremental full configuration interaction",
"volume": "146",
"author": "Zimmerman PM",
"year": "2017",
"journal-title": "J Chem Phys"
},
{
"key": "e_1_2_12_156_1",
"doi-asserted-by": "crossref",
"first-page": "5739",
"DOI": "10.1021/acs.jctc.8b00849",
"article-title": "Machine learning configuration interaction",
"volume": "14",
"author": "Coe JP",
"year": "2018",
"journal-title": "J Chem Theory Comput"
},
{
"key": "e_1_2_12_157_1",
"doi-asserted-by": "crossref",
"first-page": "1481",
"DOI": "10.1007/s00214-014-1481-x",
"article-title": "SDS: the static\u2013dynamic\u2013static framework for strongly correlated electrons",
"volume": "133",
"author": "Liu W",
"year": "2014",
"journal-title": "Theor Chem Acc"
},
{
"key": "e_1_2_12_158_1",
"doi-asserted-by": "crossref",
"first-page": "2696",
"DOI": "10.1080/00268976.2017.1308029",
"article-title": "Further development of SDSPT2 for strongly correlated electrons",
"volume": "115",
"author": "Lei Y",
"year": "2017",
"journal-title": "Mol Phys"
},
{
"key": "e_1_2_12_159_1",
"doi-asserted-by": "crossref",
"first-page": "2296",
"DOI": "10.1021/acs.jctc.9b01200",
"article-title": "Iterative configuration interaction with selection",
"volume": "16",
"author": "Zhang N",
"year": "2020",
"journal-title": "J Chem Theory Comput"
},
{
"key": "e_1_2_12_160_1",
"doi-asserted-by": "crossref",
"first-page": "3591",
"DOI": "10.1021/acs.jctc.9b00176",
"article-title": "Quantum package 2.0: a open\u2010source determinant\u2010driven suite of programs",
"volume": "15",
"author": "Garniron Y",
"year": "2019",
"journal-title": "J Chem Theory Comput"
},
{
"key": "e_1_2_12_161_1",
"doi-asserted-by": "crossref",
"first-page": "91",
"DOI": "10.1016/0301-0104(83)85011-3",
"article-title": "Convergence of an improved CIPSI algorithm",
"volume": "75",
"author": "Evangelisti S",
"year": "1983",
"journal-title": "Chem Phys"
},
{
"key": "e_1_2_12_162_1",
"doi-asserted-by": "crossref",
"first-page": "1746",
"DOI": "10.1063/1.449362",
"article-title": "Second order perturbation correction to CI energies by use of diagrammatic techniques: an improvement to the CIPSI algorithm",
"volume": "83",
"author": "Cimiraglia R",
"year": "1985",
"journal-title": "J Chem Phys"
},
{
"key": "e_1_2_12_163_1",
"doi-asserted-by": "crossref",
"first-page": "39",
"DOI": "10.1002/jcc.540080105",
"article-title": "Recent advances in multireference second order perturbation CI: the CIPSI method revisited",
"volume": "8",
"author": "Cimiraglia R",
"year": "1987",
"journal-title": "J Comput Chem"
},
{
"key": "e_1_2_12_164_1",
"doi-asserted-by": "crossref",
"first-page": "6376",
"DOI": "10.1063/1.455405",
"article-title": "Approximate natural orbitals and the convergence of a second order multireference many\u2010body perturbation theory (CIPSI) algorithm",
"volume": "89",
"author": "Illas F",
"year": "1988",
"journal-title": "J Chem Phys"
},
{
"key": "e_1_2_12_165_1",
"doi-asserted-by": "crossref",
"first-page": "229",
"DOI": "10.1007/BF01113255",
"article-title": "Treating large intermediate spaces in the CIPSI method through a direct selected CI algorithm",
"volume": "82",
"author": "Povill A",
"year": "1992",
"journal-title": "Theor Chem Acc"
},
{
"key": "e_1_2_12_166_1",
"unstructured": "ScemamaA GinerE ApplencourtT CaffarelM QMC using very large configuration interaction\u2010type expansions. Pacifichem Advances in Quantum Monte Carlo;2015."
},
{
"key": "e_1_2_12_167_1",
"doi-asserted-by": "crossref",
"first-page": "1866",
"DOI": "10.1002/jcc.24382",
"article-title": "Quantum Monte Carlo with very large multideterminant wavefunctions",
"volume": "37",
"author": "Scemama A",
"year": "2016",
"journal-title": "J Comput Chem"
},
{
"key": "e_1_2_12_168_1",
"first-page": "100002",
"article-title": "Influence of pseudopotentials on excitation energies from selected configuration interaction and diffusion Monte Carlo",
"volume": "1",
"author": "Scemama A",
"year": "2019",
"journal-title": "Res Chem"
},
{
"key": "e_1_2_12_169_1",
"unstructured": "DashM MoroniS ScemamaA FilippiC.Perturbatively selected configuration\u2010interaction wave functions for efficient geometry optimization in quantum Monte Carlo. arXiv:180409610;2018."
},
{
"key": "e_1_2_12_170_1",
"doi-asserted-by": "crossref",
"first-page": "4896",
"DOI": "10.1021/acs.jctc.9b00476",
"article-title": "Excited states with selected configuration interaction\u2010quantum Monte Carlo: chemically accurate excitation energies and geometries",
"volume": "15",
"author": "Dash M",
"year": "2019",
"journal-title": "J Chem Theory Comput"
},
{
"key": "e_1_2_12_171_1",
"doi-asserted-by": "crossref",
"first-page": "174107",
"DOI": "10.1063/5.0026324",
"article-title": "Taming the fixed\u2010node error in diffusion Monte Carlo via range separation",
"volume": "153",
"author": "Scemama A",
"year": "2020",
"journal-title": "J Chem Phys"
},
{
"key": "e_1_2_12_172_1",
"doi-asserted-by": "crossref",
"first-page": "184111",
"DOI": "10.1063/5.0021036",
"article-title": "Towards a systematic improvement of the fixed\u2010node approximation in diffusion Monte Carlo for solids",
"volume": "153",
"author": "Benali A",
"year": "2020",
"journal-title": "J Chem Phys"
},
{
"key": "e_1_2_12_173_1",
"doi-asserted-by": "crossref",
"first-page": "6237",
"DOI": "10.1021/acs.jctc.7b00921",
"article-title": "Accurate excited\u2010state geometries: a CASPT2 and coupled\u2010cluster reference database for small molecules",
"volume": "13",
"author": "Budz\u00e1k \u0160",
"year": "2017",
"journal-title": "J Chem Theory Comput"
},
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"key": "e_1_2_12_174_1",
"doi-asserted-by": "crossref",
"first-page": "269",
"DOI": "10.1002/wcms.1172",
"article-title": "The Dalton quantum chemistry program system",
"volume": "4",
"author": "Aidas K",
"year": "2014",
"journal-title": "WIREs Comput Mol Sci"
},
{
"key": "e_1_2_12_175_1",
"unstructured": "CFOUR Coupled\u2010Cluster techniques for Computational Chemistry a quantum\u2010chemical program package by J.F. Stanton J. Gauss L. Cheng M.E. Harding D.A. Matthews P.G. Szalay with contributions from A.A. Auer R.J. Bartlett U. Benedikt C. Berger D.E. Bernholdt Y.J. Bomble O. Christiansen F. Engel R. Faber M. Heckert O. Heun M. Hilgenberg C. Huber T.\u2010C. Jagau D. Jonsson J. Jus\u00e9lius T. Kirsch K. Klein W.J. Lauderdale F. Lipparini T. Metzroth L.A. M\u00fcck D.P. O'Neill D.R. Price E. Prochnow C. Puzzarini K. Ruud F. Schiffmann W. Schwalbach C. Simmons S. Stopkowicz A. Tajti J. V\u00e1zquez F. Wang J.D. Watts and the integral packages MOLECULE (J. Alml\u00f6f and P.R. Taylor) PROPS (P.R. Taylor) ABACUS (T. Helgaker H.J. Aa. Jensen P. J\u00f8rgensen and J. Olsen) and ECP routines by A. V. Mitin and C. van W\u00fcllen. For the current version seehttp://www.cfour.de"
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"author": "Head\u2010Gordon M",
"year": "1994",
"journal-title": "Chem Phys Lett"
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"volume": "246",
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"author": "Trofimov AB",
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"volume": "141",
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"journal-title": "J Chem Phys"
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"author": "Loos PF",
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"volume": "288",
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"journal-title": "Chem Phys Lett"
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"volume": "135",
"author": "Shiozaki T",
"year": "2011",
"journal-title": "J Chem Phys"
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"volume": "100",
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],
"assertion": [
{
"value": "2020-12-02",
"order": 0,
"name": "received",
"label": "Received",
"group": {
"name": "publication_history",
"label": "Publication History"
}
},
{
"value": "2021-01-07",
"order": 1,
"name": "accepted",
"label": "Accepted",
"group": {
"name": "publication_history",
"label": "Publication History"
}
},
{
"value": "2021-02-17",
"order": 2,
"name": "published",
"label": "Published",
"group": {
"name": "publication_history",
"label": "Publication History"
}
}
]
}
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