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The material lists foreword and version changes, highlights new features, and provides an FAQ and general information covering program components, units, and conversion factors. It explains how to call ORCA in serial and parallel, the general input-file structure, input blocks and keyword lines, basis sets, numerical integration, and symmetry handling, followed by guidance for typical calculations and workflow topics.",{"@graph":69,"@context":122},[70,84,105],{"@type":71,"itemListElement":72},"BreadcrumbList",[73,77,79,82],{"item":74,"name":75,"@type":76,"position":8},"https://docshare.wps.com","Home","ListItem",{"item":78,"name":9,"@type":76,"position":14},"https://docshare.wps.com/document/",{"item":80,"name":30,"@type":76,"position":81},"https://docshare.wps.com/document/technology/",3,{"item":83,"name":65,"@type":76,"position":19},"https://docshare.wps.com/document/orca-version-504-manual/289923/",{"url":83,"name":65,"@type":85,"image":86,"author":91,"headline":65,"publisher":94,"fileFormat":97,"inLanguage":63,"description":67,"dateModified":98,"datePublished":99,"encodingFormat":97,"isAccessibleForFree":100,"interactionStatistic":101},"DigitalDocument",{"url":87,"@type":88,"width":89,"height":90},"https://docshare.wps.com/thumbnails/orca-version-504-manual/289923.png","ImageObject",300,407,{"name":92,"@type":93},"\tWilliam","Person",{"url":74,"name":95,"@type":96},"DocShare","Organization","application/pdf","2026-10-20","2026-09-17",true,{"@type":102,"interactionType":103,"userInteractionCount":56},"InteractionCounter",{"@type":104},"ViewAction",{"@type":106,"mainEntity":107},"FAQPage",[108,114,118],{"name":109,"@type":110,"acceptedAnswer":111},"What does ORCA Version 5.0.4 support?","Question",{"text":112,"@type":113},"The manual describes ORCA as supporting ab initio, DFT, and semiempirical SCF-MO calculations.","Answer",{"name":115,"@type":110,"acceptedAnswer":116},"How is ORCA called for serial versus parallel runs?",{"text":117,"@type":113},"The contents include a dedicated section on calling the program in serial and parallel, including hints on using parallel ORCA.",{"name":119,"@type":110,"acceptedAnswer":120},"What is covered in the general structure of the ORCA input file?",{"text":121,"@type":113},"The manual covers input blocks and keyword lines, including main methods and options, density functional methods, basis sets, numerical integration, and input priority and processing order.","https://schema.org",{"og:url":83,"og:type":124,"og:title":65,"og:site_name":95,"og:description":67},"article",{"robots":126,"canonical":83},"index,follow",{"doc_id":128,"site_id":62},289923,1790100681,{"code":4,"msg":5,"data":131},{"doc_id":128,"user_id":132,"nickname":92,"user_avatar":133,"doc_module":4,"category_id":29,"category_name":30,"doc_title":65,"doc_description":67,"doc_content":134,"file_id":135,"file_url":136,"file_type":137,"file_size":138,"view_count":56,"is_deleted":4,"is_public":8,"is_downloadable":8,"audit_status":8,"page_count":139,"language":140,"language_code":63,"site_id":62,"html_lang":63,"table_of_contents":141,"faqs":142,"seo_title":143,"seo_description":67,"update_tm":144,"read_time":145},5909887254083,"https://ap-avatar.wpscdn.com/davatar_276721f389ce27ea32af1340a28f341c","ORCA  \n-An ab initio, DFT and semiempirical SCF-MO package  \nVersion 5.0.4  \nDesign and Scienti􀀌c Directorship:  \nFrank Neese  \nTechnical Directorship:  \nFrank Wennmohs  \nMax-Planck-Institut f􀁿ur Kohlenforschung  \nKaiser-Wilhelm-Platz 1, 45470 M􀁿ulheim a. d. Ruhr, Germany  \ndepartment-mts@kofo.mpg.de  \nWith contributions from:  \nDaniel Aravena, Michael Atanasov, Alexander A. Auer, Ute Becker, Giovanni Bistoni, Dmytro Bykov, Vijay G. Chilkuri, Dipayan Datta, Achintya Kumar Dutta, Sebastian Ehlert, Dmitry Ganyushin, Miquel Garcia, Yang Guo, Andreas Hansen, Benjamin Helmich-Paris, Lee Huntington, R􀀓obert Izs􀀓ak, Marcus Kettner, Christian Kollmar, Simone Kossmann, Martin Krupi􀀔cka, Lucas Lang, Marvin Lechner, Dagmar Lenk, Dimitrios G. Liakos, Dimitrios Manganas, Dimitrios A. Pantazis, Anastasios Papadopoulos, Taras Petrenko, Peter Pinski, Philipp Pracht, Christoph Reimann, Marius Retegan, Christoph Riplinger, Tobias Risthaus, Michael Roemelt, Masaaki Saitow, Barbara Sandh􀁿ofer, Igor Schapiro, Avijith Sen, Kantharuban Sivalingam, Bernardo de Souza, Georgi Stoychev, Willem Van den Heuvel, Boris Wezisla  \nAnd contributions from our collaborators:  \nMih􀀓aly K􀀓allay, Stefan Grimme, Edward Valeev, Garnet Chan, Jiri Pittner,  \n􀀗  \nMartin Brehm, Lars Goerigk, Vilhj􀀓almur Asgeirsson, Liviu Ungur  \nAdditional contributions to the manual from:  \nWolfgang Schneider  \nInitial conversion from the original Word document to LATEX:  \nSarah Lehnhausen  \nContents  \nContents 4  \nList of Figures XVII  \nList of Tables XXIII  \n1 ORCA 5.0 Foreword XXV  \n2 ORCA 5 Changes XXXIV  \n2.1 New Features ........................................ XXXIV  \n3 FAQ { frequently asked questions XXXIX  \n4 General Information 1  \n4.1 Program Components ................................... 1  \n4.2 Units and Conversion Factors ............................... 2  \n5 Calling the Program (Serial and Parallel) 3  \n5.1 Calling the Program .................................... 3  \n5.2 Hints on the Use of Parallel ORCA ............................ 5  \n6 General Structure of the Input File 9  \n6.1 Input Blocks ........................................ 10  \n6.2 Keyword Lines ....................................... 11  \n6.2.1 Main Methods and Options ............................ 11  \n6.2.2 Density Functional Methods ............................ 24  \n6.3 Basis Sets .......................................... 28  \n6.3.1 Standard basis set library ............................. 28  \n6.3.2 Use of scalar relativistic basis sets ........................ 35  \n6.3.3 E􀀋ective Core Potentials .............................. 36  \n6.4 Numerical Integration in ORCA ............................. 38  \n6.5 Input priority and processing order ............................ 39  \n6.6 ORCA and Symmetry ................................... 40  \n6.6.1 Orientation of a symmetry-perfected molecule .................. 41  \n6.6.2 Relative orientation of the largest non-degenerate subgroup .......... 42  \n6.6.3 Options available in the %symmetry input block ................. 42  \n6.7 Jobs with Multiple Steps .................................. 42  \n7 Input of Coordinates 46  \n7.1 Reading coordinates from the input 􀀌le ......................... 46  \n7.2 Reading coordinates from external 􀀌les .......................... 48  \n7.3 Special de􀀌nitions ..................................... 49  \n8 Running Typical Calculations 50  \n8.1 Single Point Energies and Gradients ........................... 50  \n8.1.1 Hartree-Fock .................................... 50  \n8.1.1.1 Standard Single Points ......................... 50  \n8.1.1.2 Basis Set Options ............................ 51  \n8.1.1.3 SCF and Symmetry ........................... 52  \n8.1.1.4 SCF and Memory ............................ 56  \n8.1.2 MP2 ......................................... 57  \n8.1.2.1 MP2 and RI-MP2 Energies ....................... 57  \n8.1.2.2 Frozen Core Options ........................... 59  \n8.1.2.3 Orbital Optimized MP2 Methods ................... 60  \n","cbCailZdYUjZRpTS","https://ap.wps.com/l/cbCailZdYUjZRpTS","pdf",33287999,1330,"English","# ORCA 5.0 Foreword\n# ORCA 5 Changes\n## New Features\n# FAQ\n# General Information\n## Program Components\n## Units and Conversion Factors\n# Calling the Program (Serial and Parallel)\n## Calling the Program\n## Hints on the Use of Parallel ORCA\n# General Structure of the Input File\n## Input Blocks\n## Keyword Lines\n## Main Methods and Options\n## Density Functional Methods\n## Basis Sets\n## Standard basis set library\n## Use of scalar relativistic basis sets\n## Effective Core Potentials\n## Numerical Integration in ORCA\n## Input priority and processing order\n## ORCA and Symmetry\n## Jobs with Multiple Steps\n# Input of Coordinates","[{\"question\":\"What does ORCA Version 5.0.4 support?\",\"answer\":\"The manual describes ORCA as supporting ab initio, DFT, and semiempirical SCF-MO calculations.\"},{\"question\":\"How is ORCA called for serial versus parallel runs?\",\"answer\":\"The contents include a dedicated section on calling the program in serial and parallel, including hints on using parallel ORCA.\"},{\"question\":\"What is covered in the general structure of the ORCA input file?\",\"answer\":\"The manual covers input blocks and keyword lines, including main methods and options, density functional methods, basis sets, numerical integration, and input priority and processing order.\"}]","ORCA - Version 5.0.4 - manual | PDF",1789638491,3352]