```{only} html ``` (sec:appendix.publications)= # Publications Related to ORCA **The generic references for ORCA are:** ```{bibliography} ../../bibliography.bib :list: bullet :filter: False neese2012orca neese2018software neese2020orca neese2022orca5 neese2025orca6 ``` Please do not only cite the above generic reference, but also cite in addition the original papers that report the development and  implementation of the methods you have used in your studies! The following publications describe functionality implemented in . We would highly appreciate if you cite them when you use the program. ## Method development ### 2025 ```{bibliography} ../../bibliography.bib :list: enumerated :filter: False colinet2025fmm guo_icenevpt2_2025 kempfer_nevpt4sd lang2025_ice_qdpt neese2025bupo desouza2025goat casanova_neese_2025 regni2025ADLD wittmann2025draco Muellercosmors2025 gouveia2025JPCA Helmich-Paris2025 ``` ### 2024 ```{bibliography} ../../bibliography.bib :list: enumerated :filter: False gouveia2024JPCA casanova_neese_2024 lechner2024code rao_extended_2024 bursch2024d4actinides ``` ### 2023 ```{bibliography} ../../bibliography.bib :list: enumerated :filter: False neese2023shark guo_dlpnof12_2021 foglia_esdmcd_2023 ``` ### 2022 ```{bibliography} ../../bibliography.bib :list: enumerated :filter: False helmich_trahcasscf_2022 foglia_mcd_2022 guo_dlpnof12_2021 ``` ### 2021 ```{bibliography} ../../bibliography.bib :list: enumerated :filter: False chilkuri_ice1 chilkuri_ice2 CIM2014 guo_nevpt2_approx1_2021 guo_nevpt2_approx2_2021 ni2021clusterinmolecule garcia_neese_cc_cpcm Helmich-Paris2021a Helmich-Paris2021b Helmich-Paris2021c kollmar_d4efficient_2021 StoychevDLPNO-MP2Response ``` ### 2020 ```{bibliography} ../../bibliography.bib :list: enumerated :filter: False Altun2020extrapol Auer2020nitroxide Datta2020dlpnomossbauer Dittmer2020NMR garcia_neese_gcs Guo2020dlpnotriples caspt2k Kumar2020explicc lang_ailft_2020 vanvleck LangPCS Liakos2020bench neese2020orca Rolfes2020 Tran2020RIMP2GIAO ``` ### 2019 ```{bibliography} ../../bibliography.bib :list: enumerated :filter: False HFLD HFLDos de_souza_RRaman_2019 Dutta2019dlpnoeom Garcia2019anfreqcpcm Haldar2019multilayer kollmarSXPT2019 Lang2019 Lang2019mukherjeetrip 2019xasmrcimreom Pinski2019 Saitow2019ip Helmich-Paris2019a ``` ### 2018 ```{bibliography} ../../bibliography.bib :list: enumerated :filter: False 2018pnorocis Bistoni2018 Brabec2018dlpno CIM2018 de_souza_fluor_2018 Dutta2018cccos Dutta2018eomion Dutta2018eomvert Guo_DLPNO(T1)_2018 Melo2018 neese2018software Pinski2018GradientCommunication saitow2018dlpnohfc sen2018iproci Stoychev2018RIMP2NMR stoychevNMRBench ``` ### 2017 ```{bibliography} ../../bibliography.bib :list: enumerated :filter: False autoaux dutta2017automatic dutta2017simple grimme2017nmr guo_nevpt2_f12_2017 huntington2017UHFSTEOM kalinowski2017arbitrary krupicka2017ORCA_AGE maganas2017restricted mai2017surface PathakLang2017DCDCAS pavovsevic2017sparsemaps saitow2016odlpno-ccsd Sparta2017 veis2016coupled ``` ## Relevant Applications, Benchmarks and Reviews ### 2024 ```{bibliography} ../../bibliography.bib :list: enumerated :filter: false herbert2024benchmark ``` ### 2023 ```{bibliography} ../../bibliography.bib :list: enumerated :filter: false bursch2023dlpnodhs goerigk2023benchmark wang2023notch ``` ### 2022 ```{bibliography} ../../bibliography.bib :list: enumerated :filter: false bursch20222bestpracticedft ``` ### 2021 ```{bibliography} ../../bibliography.bib :list: enumerated :filter: false bursch2021tmconf41 hansen2021rost61 PBEQIDH Beck2021 Berraud-Pache2021 Daniel2021tmc Schulz2021azurin Schulz2021smmo Sirohiwal2021photosyn Sirohiwal2021ps2 Tarrago2021 ``` ### 2020 ```{bibliography} ../../bibliography.bib :list: enumerated :filter: False grimme2020xtbredoxbenchmark Chakarawet2020 chilkuri_aom_2020 Dittmer2020NMR Floser2020 Gottschalk2020 Hillenbrand2020 Jung2020 Maganas2020 Meyer2020 Rolfes2020 Shirazi2020 Sirohiwal2020 Sirohiwal2020b Spiller2020 Yepes2020 ``` ### 2019 ```{bibliography} ../../bibliography.bib :list: enumerated :filter: False grimme2019accounts altun2018therole Berraud-Pache2019 Chang2019 Chang2019a Dittmer2019 Keilwerth2019 Krewald2019 Lu2019 2019xasmrcimreom Neese2019a Saitow2019ip Salla2019 Shirazi2019 Sirohiwal2019 Stavretis2019 Thomsen2019 Helmich-Paris2019b ``` ### 2018 ```{bibliography} ../../bibliography.bib :list: enumerated :filter: False Altun2018 Bistoni2018 Bunting2018 Chantzis2018 Collins2018 David2018 Gatzenmeier2018 Gottschalk2018 Kubas2018restricted Lu2018 Mondal2018 Moseley2018 Romelt2018 Scheibe2018 Shirazi2018 Singh2018challenges VanStappen2018 Yamamoto2018 ``` ### 2017 ```{bibliography} ../../bibliography.bib :list: enumerated :filter: False led2017 bistoni2017subvalencedlpno caldararu2017binding chakraborty_electronic_2017 chilkuri_revisiting_2017 jung_ailft_2017 kubas2017combined minenkov2017pno neese2017highspec neese2017qcepr pedersen2017osf6 singh_covalency_2017 suturina2017magneto ``` ## Classification by Topic ### *Ab initio* Ligand Field Analyis ```{bibliography} ../../bibliography.bib :list: enumerated :filter: false atanasov_modern_2011 lang_ailft_2020 rao_extended_2024 ``` ### Absorption, Resonance Raman and Fluorescence Spectra ```{bibliography} ../../bibliography.bib :list: enumerated :filter: false Sirohiwal2020 petrenko2012resonanceraman petrenko2007analysis petrenko2009rubrene ``` ### Analytic Hessian Implementation ```{bibliography} ../../bibliography.bib :list: enumerated :filter: false bykov2015secondderivatives Garcia2019anfreqcpcm ``` ### ANO basis sets ```{bibliography} ../../bibliography.bib :list: enumerated :filter: false neese2011jctc ``` ### Applications ```{bibliography} ../../bibliography.bib :list: enumerated :filter: false mondal2016co2hydrogenation mondal2015rds krewald2015watersplitting kochem2015eprhydrogenase kochem2015mossbauer ``` ### Approximate FCI ```{bibliography} ../../bibliography.bib :list: enumerated :filter: false chilkuri2021treebasedapproach chilkuri2021numericalbenchmark lang2025_ice_qdpt ``` ### CASSCF/NEVPT2/MRCI & Magnetism ```{bibliography} ../../bibliography.bib :list: enumerated :filter: false kempfer_nevpt4sd krupicka2017ORCA_AGE lechner2024code lang2025_ice_qdpt guo_icenevpt2_2025 guo_dlpnof12_2021 guo_nevpt2_approx1_2021 guo_nevpt2_approx2_2021 kollmar_d4efficient_2021 guo_nevpt2_f12_2017 caspt2k kollmarSXPT2019 PathakLang2017DCDCAS vanvleck jung2017ligandfield singh2017covalency werncke2016silylamido rechkemmer2016cobaltmagnet aravena2016periodic suturina2015magnetostructural schweinfurth2015azidoligand chilkuri2017fes ``` ### Corresponding Orbital Transformation ```{bibliography} ../../bibliography.bib :list: enumerated :filter: false neese2004correspondingorbitals ``` ### COSMO Implementation ```{bibliography} ../../bibliography.bib :list: enumerated :filter: false sinnecker2006cosmo ``` ### COSX ```{bibliography} ../../bibliography.bib :list: enumerated :filter: false dutta2016chainofspheres christian2016regiospecificity ``` ### Coupled-Cluster and Coupled Pair Implementation (MDCI module) ```{bibliography} ../../bibliography.bib :list: enumerated :filter: false pavosevic2014geminalspanning kollmar2010coupledelectronpair neese2009coupledelectronpair wennmohs2008singlereference ``` ### EPR/NMR ```{bibliography} ../../bibliography.bib :list: enumerated :filter: false Schulz2021azurin stoychev2021dlpnomp2 Tran2020RIMP2GIAO Dittmer2020NMR Auer2020nitroxide LangPCS Sirohiwal2019 ``` ### ESD Module #### Fluorescence ```{bibliography} ../../bibliography.bib :list: enumerated :filter: false de_souza_fluor_2018 ``` #### Phosphorescence ```{bibliography} ../../bibliography.bib :list: enumerated :filter: false de_souza_phosp_2019 ``` #### Resonance Raman ```{bibliography} ../../bibliography.bib :list: enumerated :filter: false de_souza_RRaman_2019 ``` ### DFT/Hartree--Fock Theory of EPR Parameters ```{bibliography} ../../bibliography.bib :list: enumerated :filter: false sandhoefer2012jcp ganyushin2010zfs duboc2010zfsmn neese2009spinhamiltonian pantazis2009tetranuclear riplinger2009radicalpairs cirera2009magneticanisotropy neese2008spinhamiltonian kossmann2007hyperfine Neese2007zfs neese2006am sinnecker2006 sinnecker2006cosmo neese2005dkgradients neese2005jchemphys ray2005isoelectronic neese2003hyperfine neese2001eprgvalues neese2001superhyperfine ``` ### Dispersion Corrections to DFT ```{bibliography} ../../bibliography.bib :list: enumerated :filter: false bursch2024d4actinides GrimmeVDW04 GrimmeVDW06 grimme2010chem grimme2011comp ``` ### DLPNO ```{bibliography} ../../bibliography.bib :list: enumerated :filter: false kubas2016surface stoychev2021dlpnomp2 ni2021clusterinmolecule Liakos2020bench Guo2020dlpnotriples altun2020extrapolation Pinski2019 Pinski2018GradientCommunication Sparta2017 pavovsevic2017sparsemaps wolfgang2016led riplinger2016ldlpno-ccsd-t pavosevic2016lmp2f12 guo_dlpnof12_2021 guo_sparsemapssystematic_2016 Dutta2016PNO datta2016dlpno-ccsd-lambda pinski2015lmp2 mondal2015rds liakos2015pno-defaults isegawa2016ionization liakos2015alkanechains liakos2015ccvsdft demel2015mrmukherjee ``` ### Density Functionals ```{bibliography} ../../bibliography.bib :list: enumerated :filter: false Wittmann2023 bursch_r2scanhybrids_2022 ehlert2020r2scand4 tdtdadftgrimme2007 Neese2007doublehybrid kossmann2007hyperfine ``` ### Composite Methods ```{bibliography} ../../bibliography.bib :list: enumerated :filter: false grimme2022wb97x3c grimme2020r2scan3c grimme2020b3lyp3c grimme_b973c grimme_pbeh3c sure_hf3c ``` ### Extended Tight-Binding Methods ```{bibliography} ../../bibliography.bib :list: enumerated :filter: false grimme2020xtbredoxbenchmark bursch2023xtboniom grimme2021alpb grimme2021xtbwires grimme2019tmg145 pracht2019xtb grimme2019xtb grimme2017xtblanthanoids grimme2017xtb ``` ### Excited States Methods and Resonance Raman Spectra ```{bibliography} ../../bibliography.bib :list: enumerated :filter: false schapiro_assessment_2013 roemelt2013 petrenko2011jchemphys tdtdadftgrimme2007 petrenko2006vibrationalmarkers neese2002resolution ``` ### F12 ```{bibliography} ../../bibliography.bib :list: enumerated :filter: false pavosevic2016lmp2f12 guo_dlpnof12_2021 guo_nevpt2_f12_2017 liakos2013basissetMP2 ``` ### FOD analysis and FOD plots ```{bibliography} ../../bibliography.bib :list: enumerated :filter: false hansen2015 ``` ### Gaussian Charge Scheme (C-PCM) Implementation ```{bibliography} ../../bibliography.bib :list: enumerated :filter: false garcia_neese_gcs ``` ### gCP correction to HF and DFT ```{bibliography} ../../bibliography.bib :list: enumerated :filter: false KrusegCP ``` ### Internally Contracted Multireference CI ```{bibliography} ../../bibliography.bib :list: enumerated :filter: false sivalingam_comparison_2016 ``` ### Magnetic Circular Dichroism Spectra ```{bibliography} ../../bibliography.bib :list: enumerated :filter: false ganyushin2008 westphal2012mcd vanslageren2010mcd sundararajan2009mcd piligkos2009mcd neese1999mcd ``` ### MCD ```{bibliography} ../../bibliography.bib :list: enumerated :filter: false ye2016tetracarbene ye2015mcdironiv ``` ### MDCI ```{bibliography} ../../bibliography.bib :list: enumerated :filter: false veis2016coupled Dutta2016COSX ``` ### Mössbauer Spectroscopy ```{bibliography} ../../bibliography.bib :list: enumerated :filter: false datta2020moessbauer roemelt2009moessbauer sinnecker2005moessbauer Neese2002Moessbauer ``` ### Multireference CI Module and its application to EPR properties and optical spectra ```{bibliography} ../../bibliography.bib :list: enumerated :filter: false demel2015mrmukherjee nooijen2014mreom ganyushin2013jcp atanasov_detailed_2011 duboc2010zfsmn sundararajan2009mcd ganyushin2008 petrenko2007analysis neese_advanced_2007 neese2006am neese2003sos-gtensors neese1998inorgchem lang2020hermitianqdn atanasov2013smm neese2011smm neese2007gtensors chalupsky2006multicopper neese2006nonhemeFeIV ganyushin2006zfs ray2005squareplanar schoneboom2005compoundI wanko2005absorption neese2004sos neese2003spectroscopyCI neese2001CIGtensors ``` ### NRVS ```{bibliography} ../../bibliography.bib :list: enumerated :filter: false ogata2015hydride ``` ### Nuclear Resonance Vibrational Spectra ```{bibliography} ../../bibliography.bib :list: enumerated :filter: false petrenko2008nrv debeer2007vibrational ``` ### Orbital Optimized MP2 ```{bibliography} ../../bibliography.bib :list: enumerated :filter: false shirazi2020arylcarbenes sandhoefer2013relhyperfine kossmann2010spindensities Neese2009ooscsmp2 ``` ### Pair Natural Orbital Local Correlation Methods ```{bibliography} ../../bibliography.bib :list: enumerated :filter: false riplinger2013dlpno-t riplinger2013dlpno-ccsd liakos2012jphyschema izsak2012resolution liakos2011weakinteractions huntingtonsubmitted hansen2011chem kollmar2011chem1 kollmar2011chem2 neese2009chem neese2009lpno-cepa ``` ### PBEh-3c method ```{bibliography} ../../bibliography.bib :list: enumerated :filter: false grimme_pbeh3c ``` ### QM/MM ```{bibliography} ../../bibliography.bib :list: enumerated :filter: false rokhsana2016moco retegan2016mniv sundararajan2015histidine ``` ### QM/MM calculations with ORCA ```{bibliography} ../../bibliography.bib :list: enumerated :filter: false Schulz2021azurin Schulz2021smmo chalupsky2006multicopper wanko2005absorption schoneboom2005compoundI sundararajan2012nitrosyl riplinger2011p450 radoul2010nitrosyl sundararajan2009proteinbound altun2008p450cam sinnecker2006plastocyanin ``` ### Relativity and SARC Basis Sets ```{bibliography} ../../bibliography.bib :list: enumerated :filter: false Rolfes2020 aravenaSARC2 Pantazis2012 Pantazis2011 Pantazis2009 Buehl2008 Pantazis2008 ``` ### Resonance Raman ```{bibliography} ../../bibliography.bib :list: enumerated :filter: false maganas2016unified de_souza_RRaman_2019 ``` ### SOC on TD-DFT ```{bibliography} ../../bibliography.bib :list: enumerated :filter: false de_souza_phosp_2019 ``` ### SOSCF Method ```{bibliography} ../../bibliography.bib :list: enumerated :filter: false neese2000chem ``` ### The Split-J, Split-RI-J, RIJCOSX and RI-JK methods ```{bibliography} ../../bibliography.bib :list: enumerated :filter: false izsak2011jchemphys Kossmann2009 neese2009chemphys izsak2013cosxscsmp3 kossmann2010mp2 neese2003coulomb ``` ### sTDA and sTD-DFT approaches for electronic spectra ```{bibliography} ../../bibliography.bib :list: enumerated :filter: false GrimmeSTDA RisthausRSHSTDA BannwarthSTDDFT ``` ### XAS/XES ```{bibliography} ../../bibliography.bib :list: enumerated :filter: false vankuiken2016spinallowed rees2016vankedge martin-diaconescu2016kbeta maganas2016unified kowalska2016ironsulfur rees2015dioxygen rees2015fevcofactor ``` ### X-Ray Absorption and X-Ray Emission Spectra ```{bibliography} ../../bibliography.bib :list: enumerated :filter: false 2019xasmrcimreom roemelt2012manganese chandrasekaran2011ironkedge beckwith2011mnkbeta lee2010ironkbeta debeer-george2010sulfur debeer-george2008ironkedge debeer-george2008ligandkedge ``` ## Applications that make use of or include the following ```{bibliography} ../../bibliography.bib :list: enumerated :filter: false kruse2015rna qu2015cobalamin hansen2014thermochemistry krewald2013magnetic kampa2013nife pandelia20134fe3s atanasov2013zfs retegan2013epr zadrozny2013magnetization weber2012thiolate kampa2012nic atanasov2012nibispidine shafaat2012hydride argirevic2012endor albrecht2012oxaphosphiranes maganas2012magnetostructure ye2012halide nesterov2012pcbond bykov2012heme lancaster2012cuproteins benkhauser-schunk2012troger ye2012dioxygenases desrochers2012borohydrides torres-alacan2012photochemistry maekawa2012manganese pantazis2012photosystem vennekate2012ultrafast christian2012extradiol cowley2012nitriles thiessen2012triphenylene lancaster2011nitrogenase ames2011s2state antony2011protein radoul2011hydrogenbond liakos2011cu2o2 riplinger2011p450 surawatanawong2011feno cox2011mnmodel rota2011chalcogen cox2011casr maurice2011cuacetate su2011methanol bykov2011substrate gennari2011oxidation ye2011oxo gennari2011dicopper gennari2011alkylation atanasov2011smm neese2011smm lassalle-kaiser2010wateractivation pantazis2010dinuclear woertink2010superoxo mcnaughton2010jahnteller geng2010alkane orio2010salen gennari2010imidazole ye2010cryoreduction maganas2010nispr anoop2010rhhydrogenation duboc2010mnzfs ye2010dinitrosyl kochem2010nioxidized ozbolat-schon2010pchloro vancoillie2010gtensors grote2010nitrenyl ye2010vtristrithiolato hegele2010chromium ye2010spincrossover orio2010zinc pantazis2009oec baffert2009trinuclear liakos2009chromiumzfs astashkin2009molybdenum orio2009mixedvalence klein2009chloride vancoillie2009nitroxide cowley2009tetrazene gansaeur2009catalysis ye2009chactivation krahe2009ringopening romain2009jahntellermn zein2008mnzfs ye2008corroles duboc2008magnetostructure berry2008superoxidized sander2008tetrafluorophenylnitren scheifele2008mnjahnteller zein2008watersplitting zein2008feno parker2007thioether chlopek2007fivecoordinate muresan2007bisdiimine ray2007noninnocent sinnecker2007feoxo duboc2007dihalide debeer-george2007fevnitrido lehnert2007nitrite carmieli2007enolase kokatam2007gold ray2007covalencies chalupsky2006multicopper bart2006bisimino patra2006diarylethylene berry2006fevi petrenko2006vibrationalmarkers chlopek2006tetrahedral kababya2006copperazacryptates berry2006nmethylation kapre2006chromate zhu2005nifebond astashkin2005molybdenumepr benisvy2005phenoxyl praneeth2005porphyrin sinnecker2005dimanganese blanchard2005coordination mader-cosper2005gtensor fouqueau2005spinstates aliaga-alcade2005fev bill2004cobalt paine2004vanadium baute2004copperhistidine garcia-serres2004feno sinnecker2004mnepr sinnecker2004benzosemichinone vangastel2005nifepr vangastel2004cysteineradical fouqueau2004hexaquo slep2003mixedvalentfe herebian2003metalradical herebian2003bisdiimine ghosh2003glyoxal einsle2002nitrite sun2002palladium li2002spinequilibrium lehnert2002feiiihydroperoxo grapperhaus2001mnnitrido neese1998ferricperoxide maganas2011zfs atanasov_detailed_2011 ``` ## Reviews of interest ```{bibliography} ../../bibliography.bib :list: enumerated :filter: false bursch20222bestpracticedft grimme2021xtbwires atanasov2015smm neese2011correlated neese2010complexity orio2009dft neese2009epr neese2009prediction neese2009shp ray2007noninnocent kirchner2007theo neese2007spectroscopy ye2006coordinating sinnecker2006theobioinorg neese2006spinham neese2006critical neese2004historical neese2004zfs neese2004eprapp neese2003spectro neese2003shpcalc ```