{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,11,4]],"date-time":"2026-11-04T06:22:49Z","timestamp":1793773369534,"version":"4.6.1"},"reference-count":75,"publisher":"American Chemical Society (ACS)","issue":"9","license":[{"start":{"date-parts":[[2019,8,12]],"date-time":"2019-08-12T00:00:00Z","timestamp":1565568000000},"content-version":"vor","delay-in-days":17,"URL":"https:\/\/pubs.acs.org\/page\/policy\/authorchoice_ccbyncnd_termsofuse.html"}],"funder":[{"DOI":"10.13039\/100004378","name":"Shell","doi-asserted-by":"publisher","award":["NA"],"award-info":[{"award-number":["NA"]}],"id":[{"id":"10.13039\/100004378","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001659","name":"Deutsche Forschungsgemeinschaft","doi-asserted-by":"publisher","award":["FE 1898\/1-1"],"award-info":[{"award-number":["FE 1898\/1-1"]}],"id":[{"id":"10.13039\/501100001659","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003246","name":"Nederlandse Organisatie voor Wetenschappelijk Onderzoek","doi-asserted-by":"publisher","award":["NA"],"award-info":[{"award-number":["NA"]}],"id":[{"id":"10.13039\/501100003246","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2019,9,10]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>We employ quantum Monte Carlo to obtain chemically accurate vertical and adiabatic excitation energies, and equilibrium excited-state structures for the small, yet challenging, formaldehyde and thioformaldehyde molecules. A key ingredient is a robust protocol to obtain balanced ground- and excited-state Jastrow\u2013Slater wave functions at a given geometry, and to maintain such a balanced description as we relax the structure in the excited state. We use determinantal components generated via a selected configuration interaction scheme which targets the same second-order perturbation energy correction for all states of interest at different geometries, and fully optimize all variational parameters in the resultant Jastrow\u2013Slater wave functions. Importantly, the excitation energies as well as the structural parameters in the ground and excited states are converged with very compact wave functions comprising few thousand determinants in a minimally augmented double-\u03b6 basis set. These results are obtained already at the variational Monte Carlo level, the more accurate diffusion Monte Carlo method yielding only a small improvement in the adiabatic excitation energies. We find that matching Jastrow\u2013Slater wave functions with similar variances can yield excitation energies compatible with our best estimates; however, the variance-matching procedure requires somewhat larger determinantal expansions to achieve the same accuracy, and it is less straightforward to adapt during structural optimization in the excited state.<\/jats:p>","DOI":"10.1021\/acs.jctc.9b00476","type":"journal-article","created":{"date-parts":[[2019,7,26]],"date-time":"2019-07-26T13:53:11Z","timestamp":1564149191000},"page":"4896-4906","source":"Crossref","is-referenced-by-count":57,"title":["Excited States with Selected Configuration Interaction-Quantum Monte\nCarlo: Chemically Accurate Excitation Energies and Geometries"],"prefix":"10.1021","volume":"15","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-2911-0310","authenticated-orcid":true,"given":"Monika","family":"Dash","sequence":"first","affiliation":[{"name":"University of Twente , , P.O. Box 217, ,","place":["Enschede, The Netherlands, 7500 AE"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jonas","family":"Feldt","sequence":"additional","affiliation":[{"name":"University of Twente , , P.O. Box 217, ,","place":["Enschede, The Netherlands, 7500 AE"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Saverio","family":"Moroni","sequence":"additional","affiliation":[{"name":"Istituto Officina dei Materiali and SISSA Scuola Internazionale Superiore di Studi Avanzati , , Via Bonomea 265 , ,","place":["Trieste, Italy, I-34136"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Anthony","family":"Scemama","sequence":"additional","affiliation":[{"name":"Universite\u0301 de Toulouse, CNRS, UPS , , ,","place":["Toulouse, France, 31062"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2425-6735","authenticated-orcid":true,"given":"Claudia","family":"Filippi","sequence":"additional","affiliation":[{"name":"University of Twente , , P.O. Box 217, ,","place":["Enschede, The Netherlands, 7500 AE"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2019,7,26]]},"reference":[{"key":"2026090316585912900_cit1","doi-asserted-by":"publisher","first-page":"107","DOI":"10.1016\/0010-4655(96)00063-X","article-title":"Electronic structure by quantum Monte\nCarlo: atoms, molecules and solids","volume":"96","author":"Mitas","year":"1996","journal-title":"Comput.\nPhys. Commun."},{"key":"2026090316585912900_cit2","doi-asserted-by":"publisher","first-page":"201110","DOI":"10.1103\/PhysRevB.90.201110","article-title":"Brueckner-Goldstone quantum Monte\nCarlo for correlation energies and quasiparticle energy bands of one-dimensional\nsolids","volume":"90","author":"Willow","year":"2014","journal-title":"Phys. Rev. B: Condens. Matter Mater.\nPhys."},{"key":"2026090316585912900_cit3","doi-asserted-by":"publisher","first-page":"075122","DOI":"10.1103\/PhysRevB.98.075122","article-title":"Quantum Monte Carlo\ncalculations of energy gaps from first principles","volume":"98","author":"Hunt","year":"2018","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"2026090316585912900_cit4","doi-asserted-by":"publisher","first-page":"1724","DOI":"10.1073\/pnas.1715434115","article-title":"Fast and accurate\nquantum Monte Carlo for molecular crystals","volume":"115","author":"Zen","year":"2018","journal-title":"Proc. Natl. Acad. Sci. U. S. A."},{"key":"2026090316585912900_cit5","doi-asserted-by":"publisher","first-page":"2107","DOI":"10.1038\/s41467-018-04547-4","article-title":"Quantum Monte Carlo simulations of a giant {Ni21 Gd20} cage with a S= 91 spin ground state","volume":"9","author":"Chen","year":"2018","journal-title":"Nat. Commun."},{"key":"2026090316585912900_cit6","doi-asserted-by":"publisher","first-page":"194105","DOI":"10.1063\/1.4948778","article-title":"Simple formalism\nfor efficient derivatives and multi-determinant expansions in quantum\nMonte Carlo","volume":"144","author":"Filippi","year":"2016","journal-title":"J. Chem. Phys."},{"key":"2026090316585912900_cit7","doi-asserted-by":"publisher","first-page":"5273","DOI":"10.1021\/acs.jctc.7b00648","article-title":"Optimizing the Energy with Quantum\nMonte Carlo: A Lower Numerical Scaling for Jastrow\u2013Slater Expansions","volume":"13","author":"Assaraf","year":"2017","journal-title":"J. Chem. Theory Comput."},{"key":"2026090316585912900_cit8","doi-asserted-by":"publisher","first-page":"4176","DOI":"10.1021\/acs.jctc.8b00393","article-title":"Perturbatively\nSelected Configuration-Interaction Wave Functions for Efficient Geometry\nOptimization in Quantum Monte Carlo","volume":"14","author":"Dash","year":"2018","journal-title":"J. Chem.\nTheory Comput."},{"key":"2026090316585912900_cit9","doi-asserted-by":"publisher","first-page":"5745","DOI":"10.1063\/1.1679199","article-title":"Iterative perturbation\ncalculations of ground and excited state energies from multiconfigurational\nzeroth-order wavefunctions","volume":"58","author":"Huron","year":"1973","journal-title":"J. Chem. Phys."},{"key":"2026090316585912900_cit10","doi-asserted-by":"publisher","first-page":"946","DOI":"10.1063\/1.432288","article-title":"SPIN\u2013CIPSI calculations\non H2CO","volume":"64","author":"Gouyet","year":"1976","journal-title":"J. Chem. Phys."},{"key":"2026090316585912900_cit11","doi-asserted-by":"publisher","first-page":"6313","DOI":"10.1021\/ja00411a008","article-title":"Silabutadienes and\ntheir silylene isomers. An ab initio study","volume":"103","author":"Trinquier","year":"1981","journal-title":"J. Am. Chem. 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Lett."},{"key":"2026090316585912900_cit15","doi-asserted-by":"publisher","first-page":"91","DOI":"10.1016\/0301-0104(83)85011-3","article-title":"Convergence of an\nimproved CIPSI algorithm","volume":"75","author":"Evangelisti","year":"1983","journal-title":"Chem. Phys."},{"key":"2026090316585912900_cit16","doi-asserted-by":"publisher","first-page":"1746","DOI":"10.1063\/1.449362","article-title":"Second order perturbation correction\nto CI energies by use of diagrammatic techniques: An improvement to\nthe CIPSI algorithm","volume":"83","author":"Cimiraglia","year":"1985","journal-title":"J. Chem. Phys."},{"key":"2026090316585912900_cit17","doi-asserted-by":"publisher","first-page":"1617","DOI":"10.1021\/ja00292a026","article-title":"Ab initio\nstudy of the photodissociation of nitrosoalkanes and nitrosamines","volume":"107","author":"Cimiraglia","year":"1985","journal-title":"J. Am. Chem. Soc."},{"key":"2026090316585912900_cit18","doi-asserted-by":"publisher","first-page":"39","DOI":"10.1002\/jcc.540080105","article-title":"Recent advances in multireference second order perturbation\nCI: The CIPSI method revisited","volume":"8","author":"Cimiraglia","year":"1987","journal-title":"J. Comput. Chem."},{"key":"2026090316585912900_cit19","doi-asserted-by":"publisher","first-page":"1877","DOI":"10.1063\/1.461037","article-title":"Selected versus complete configuration interaction expansions","volume":"95","author":"Illas","year":"1991","journal-title":"J. Chem. Phys."},{"key":"2026090316585912900_cit20","doi-asserted-by":"publisher","first-page":"5021","DOI":"10.1063\/1.460537","article-title":"Approximating\nfull configuration interaction with selected configuration interaction\nand perturbation theory","volume":"94","author":"Harrison","year":"1991","journal-title":"J. Chem. Phys."},{"key":"2026090316585912900_cit21","doi-asserted-by":"publisher","first-page":"229","DOI":"10.1007\/BF01113255","article-title":"Treating large\nintermediate spaces in the CIPSI method through a direct selected\nCI algorithm","volume":"82","author":"Povill","year":"1992","journal-title":"Theor. Chim. Acta"},{"key":"2026090316585912900_cit22","doi-asserted-by":"publisher","first-page":"1275","DOI":"10.1021\/ct900692y","article-title":"Photoisomerization\nof model retinal chromophores: insight from quantum monte carlo and\nmulticonfigurational perturbation theory","volume":"6","author":"Valsson","year":"2010","journal-title":"J.\nChem. Theory Comput."},{"key":"2026090316585912900_cit23","doi-asserted-by":"publisher","first-page":"5513","DOI":"10.1021\/ct400876y","article-title":"Ground-and excited-state geometry optimization of small\norganic molecules with quantum Monte Carlo","volume":"9","author":"Guareschi","year":"2013","journal-title":"J. Chem. 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Phys."},{"key":"2026090316585912900_cit27","doi-asserted-by":"publisher","first-page":"10931","DOI":"10.1063\/1.1752881","article-title":"Optimized Jastrow\u2013Slater wave functions for\nground and excited states: Application to the lowest states of ethene","volume":"120","author":"Schautz","year":"2004","journal-title":"J. Chem. Phys."},{"key":"2026090316585912900_cit28","doi-asserted-by":"publisher","first-page":"096801","DOI":"10.1103\/PhysRevLett.95.096801","article-title":"Electron emission from\ndiamondoids: a diffusion quantum Monte Carlo study","volume":"95","author":"Drummond","year":"2005","journal-title":"Phys. Rev. Lett."},{"key":"2026090316585912900_cit29","doi-asserted-by":"publisher","first-page":"124108","DOI":"10.1063\/1.2978380","article-title":"Mixed time-dependent\ndensity-functional theory\/classical trajectory surface hopping study\nof oxirane photochemistry","volume":"129","author":"Tapavicza","year":"2008","journal-title":"J. Chem. Phys."},{"key":"2026090316585912900_cit30","doi-asserted-by":"publisher","first-page":"124103","DOI":"10.1063\/1.3220671","article-title":"Excited states of methylene from\nquantum Monte Carlo","volume":"131","author":"Zimmerman","year":"2009","journal-title":"J. Chem. Phys."},{"key":"2026090316585912900_cit31","doi-asserted-by":"publisher","first-page":"2074","DOI":"10.1021\/ct900227j","article-title":"Absorption spectrum of the green fluorescent protein chromophore:\na difficult case for ab initio methods?","volume":"5","author":"Filippi","year":"2009","journal-title":"J.\nChem. Theory Comput."},{"key":"2026090316585912900_cit32","doi-asserted-by":"publisher","first-page":"244301","DOI":"10.1063\/1.3506028","article-title":"Ground and\nexcited electronic states of azobenzene: A quantum Monte Carlo study","volume":"133","author":"Dubecky\u0300","year":"2010","journal-title":"J. Chem. Phys."},{"key":"2026090316585912900_cit33","doi-asserted-by":"publisher","first-page":"444","DOI":"10.1021\/ct1006295","article-title":"Electronic\nexcitations of simple cyanine dyes: reconciling density functional\nand wave function methods","volume":"7","author":"Send","year":"2011","journal-title":"J. Chem. Theory Comput."},{"key":"2026090316585912900_cit34","doi-asserted-by":"publisher","first-page":"112","DOI":"10.1021\/ct200704k","article-title":"Bathochromic shift in green fluorescent protein: a\npuzzle for QM\/MM approaches","volume":"8","author":"Filippi","year":"2012","journal-title":"J. Chem. Theory\nComput."},{"key":"2026090316585912900_cit35","doi-asserted-by":"publisher","first-page":"11015","DOI":"10.1039\/c2cp41387f","article-title":"Excitation\nenergies of retinal chromophores: critical role of the structural\nmodel","volume":"14","author":"Valsson","year":"2012","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2026090316585912900_cit36","doi-asserted-by":"publisher","first-page":"2441","DOI":"10.1021\/ct3010408","article-title":"Rhodopsin absorption\nfrom first principles: Bypassing common pitfalls","volume":"9","author":"Valsson","year":"2013","journal-title":"J. Chem. Theory Comput."},{"key":"2026090316585912900_cit37","doi-asserted-by":"publisher","first-page":"1395","DOI":"10.1021\/acs.jctc.7b01250","article-title":"Deterministic construction\nof nodal surfaces within quantum Monte Carlo: the case of FeS","volume":"14","author":"Scemama","year":"2018","journal-title":"J. Chem. Theory Comput."},{"key":"2026090316585912900_cit38","doi-asserted-by":"publisher","first-page":"034108","DOI":"10.1063\/1.5041327","article-title":"Excitation energies from diffusion\nMonte Carlo using selected configuration interaction nodes","volume":"149","author":"Scemama","year":"2018","journal-title":"J. Chem. Phys."},{"key":"2026090316585912900_cit39","doi-asserted-by":"publisher","first-page":"1487","DOI":"10.1021\/acs.jpca.8b10671","article-title":"Excited State\nSpecific Multi-Slater Jastrow Wave Functions","volume":"123","author":"Pineda Flores","year":"2019","journal-title":"J. Phys. Chem. A"},{"key":"2026090316585912900_cit40","doi-asserted-by":"publisher","first-page":"178","DOI":"10.1021\/acs.jctc.8b00879","article-title":"Excited-State Diffusion Monte Carlo\nCalculations: A Simple and Efficient Two-Determinant Ansatz","volume":"15","author":"Blunt","year":"2019","journal-title":"J. Chem. Theory Comput."},{"key":"2026090316585912900_cit41","first-page":"1","volume-title":"Handbook of Materials\nModeling: Methods: Theory and Modeling","author":"Zhang","year":"2018"},{"key":"2026090316585912900_cit42","volume-title":"Quantum\nChemistry and Dynamics of Excited States: Methods and Applications","author":"Feldt","year":"2020"},{"key":"2026090316585912900_cit43","doi-asserted-by":"publisher","first-page":"164114","DOI":"10.1063\/1.5008743","article-title":"Excitation variance matching with\nlimited configuration interaction expansions in variational Monte\nCarlo","volume":"147","author":"Robinson","year":"2017","journal-title":"J. Chem. Phys."},{"key":"2026090316585912900_cit44","doi-asserted-by":"publisher","first-page":"6237","DOI":"10.1021\/acs.jctc.7b00921","article-title":"Accurate Excited-State Geometries:\nA CASPT2 and Coupled-Cluster Reference Database for Small Molecules","volume":"13","author":"Budza\u0301k","year":"2017","journal-title":"J. Chem. 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Acc."},{"key":"2026090316585912900_cit48","doi-asserted-by":"publisher","first-page":"910","DOI":"10.1080\/00268976.2016.1149630","article-title":"Quantum Monte\nCarlo with reoptimised perturbatively selected configuration-interaction\nwave functions","volume":"114","author":"Giner","year":"2016","journal-title":"Mol. Phys."},{"key":"2026090316585912900_cit49","doi-asserted-by":"publisher","first-page":"15","DOI":"10.1021\/bk-2016-1234.ch002","volume-title":"Recent Progress\nin Quantum Monte Carlo","author":"Caffarel","year":"2016"},{"key":"2026090316585912900_cit50","doi-asserted-by":"publisher","first-page":"044115","DOI":"10.1063\/1.4905528","article-title":"Fixed-node diffusion\nMonte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions","volume":"142","author":"Giner","year":"2015","journal-title":"J. Chem. Phys."},{"key":"2026090316585912900_cit51","doi-asserted-by":"publisher","first-page":"879","DOI":"10.1139\/cjc-2013-0017","article-title":"Using perturbatively\nselected configuration interaction in quantum Monte Carlo calculations","volume":"91","author":"Giner","year":"2013","journal-title":"Can. J. Chem."},{"key":"2026090316585912900_cit52","article-title":"Spin\nadaptation with determinant-based selected configuration interaction","author":"Applencourt","year":"2018"},{"key":"2026090316585912900_cit53","doi-asserted-by":"crossref","first-page":"3591","DOI":"10.1021\/acs.jctc.9b00176","article-title":"Quantum Package 2.0: An Open-Source\nDeterminant-Driven Suite of Programs","volume":"15","author":"Garniron","year":"2019","journal-title":"J. Chem.\nTheory Comput."},{"key":"2026090316585912900_cit55","doi-asserted-by":"publisher","first-page":"234105","DOI":"10.1063\/1.2741534","article-title":"Energy-consistent pseudopotentials\nfor quantum Monte Carlo calculations","volume":"126","author":"Burkatzki","year":"2007","journal-title":"J. Chem.\nPhys."},{"key":"2026090316585912900_cit56","unstructured":"For the hydrogen atom, we use a more accurate BFD pseudopotential\nand basis set. Dolg, M.; Filippi, C. Private\ncommunication."},{"key":"2026090316585912900_cit57","doi-asserted-by":"publisher","first-page":"6796","DOI":"10.1063\/1.462569","article-title":"Electron affinities of the first-row atoms revisited.\nSystematic basis sets and wave functions","volume":"96","author":"Kendall","year":"1992","journal-title":"J.\nChem. Phys."},{"key":"2026090316585912900_cit59","doi-asserted-by":"publisher","first-page":"014105","DOI":"10.1063\/1.2746035","article-title":"Weak binding between two aromatic\nrings: Feeling the van der Waals attraction by quantum Monte Carlo\nmethods","volume":"127","author":"Sorella","year":"2007","journal-title":"J. Chem. Phys."},{"key":"2026090316585912900_cit60","doi-asserted-by":"publisher","first-page":"045103","DOI":"10.1103\/PhysRevB.85.045103","article-title":"Optimizing large parameter sets in\nvariational quantum Monte Carlo","volume":"85","author":"Neuscamman","year":"2012","journal-title":"Phys. Rev.\nB: Condens. Matter Mater. Phys."},{"key":"2026090316585912900_cit61","doi-asserted-by":"publisher","first-page":"114501","DOI":"10.1103\/PhysRevLett.100.114501","article-title":"Stable liquid hydrogen at high pressure by a novel\nab initio molecular-dynamics calculation","volume":"100","author":"Attaccalite","year":"2008","journal-title":"Phys.\nRev. Lett."},{"key":"2026090316585912900_cit62","doi-asserted-by":"publisher","first-page":"161102","DOI":"10.1103\/PhysRevB.74.161102","article-title":"Beyond the locality approximation\nin the standard diffusion Monte Carlo method","volume":"74","author":"Casula","year":"2006","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"2026090316585912900_cit64","doi-asserted-by":"publisher","first-page":"1347","DOI":"10.1002\/jcc.540141112","article-title":"General atomic and molecular\nelectronic structure system","volume":"14","author":"Schmidt","year":"1993","journal-title":"J. Comput. 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