ORCA - Version 5.0.4 - manual

Sep 17, 2026

ORCA Version 5.0.4 is an ab initio, DFT, and semiempirical SCF-MO quantum chemistry software package described through its manual. 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.

LanguageEnglish

CategoryTechnology

FormatPDF

Pages1330

Reading Time55 h 52 min

AccessFree to download

ORCA 5.0 Foreword

ORCA 5 Changes

New Features

FAQ

General Information

Program Components

Units and Conversion Factors

Calling the Program (Serial and Parallel)

Calling the Program

Hints on the Use of Parallel ORCA

General Structure of the Input File

Input Blocks

Keyword Lines

Main Methods and Options

Density Functional Methods

Basis Sets

Standard basis set library

Use of scalar relativistic basis sets

Effective Core Potentials

Numerical Integration in ORCA

Input priority and processing order

ORCA and Symmetry

Jobs with Multiple Steps

Input of Coordinates

ORCA -An ab initio, DFT and semiempirical SCF-MO package Version 5.0.4 Design and Scienti􀀌c Directorship: Frank Neese Technical Directorship: Frank Wennmohs Max-Planck-Institut f􀁿ur Kohlenforschung Kaiser-Wilhelm-Platz 1, 45470 M􀁿ulheim a. d. Ruhr, Germany department-mts@kofo.mpg.de With contributions from: Daniel 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 And contributions from our collaborators: Mih􀀓aly K􀀓allay, Stefan Grimme, Edward Valeev, Garnet Chan, Jiri Pittner, 􀀗 Martin Brehm, Lars Goerigk, Vilhj􀀓almur Asgeirsson, Liviu Ungur Additional contributions to the manual from: Wolfgang Schneider Initial conversion from the original Word document to LATEX: Sarah Lehnhausen Contents Contents 4 List of Figures XVII List of Tables XXIII 1 ORCA 5.0 Foreword XXV 2 ORCA 5 Changes XXXIV 2.1 New Features ........................................ XXXIV 3 FAQ { frequently asked questions XXXIX 4 General Information 1 4.1 Program Components ................................... 1 4.2 Units and Conversion Factors ............................... 2 5 Calling the Program (Serial and Parallel) 3 5.1 Calling the Program .................................... 3 5.2 Hints on the Use of Parallel ORCA ............................ 5 6 General Structure of the Input File 9 6.1 Input Blocks ........................................ 10 6.2 Keyword Lines ....................................... 11 6.2.1 Main Methods and Options ............................ 11 6.2.2 Density Functional Methods ............................ 24 6.3 Basis Sets .......................................... 28 6.3.1 Standard basis set library ............................. 28 6.3.2 Use of scalar relativistic basis sets ........................ 35 6.3.3 E􀀋ective Core Potentials .............................. 36 6.4 Numerical Integration in ORCA ............................. 38 6.5 Input priority and processing order ............................ 39 6.6 ORCA and Symmetry ................................... 40 6.6.1 Orientation of a symmetry-perfected molecule .................. 41 6.6.2 Relative orientation of the largest non-degenerate subgroup .......... 42 6.6.3 Options available in the %symmetry input block ................. 42 6.7 Jobs with Multiple Steps .................................. 42 7 Input of Coordinates 46 7.1 Reading coordinates from the input 􀀌le ......................... 46 7.2 Reading coordinates from external 􀀌les .......................... 48 7.3 Special de􀀌nitions ..................................... 49 8 Running Typical Calculations 50 8.1 Single Point Energies and Gradients ........................... 50 8.1.1 Hartree-Fock .................................... 50 8.1.1.1 Standard Single Points ......................... 50 8.1.1.2 Basis Set Options ............................ 51 8.1.1.3 SCF and Symmetry ........................... 52 8.1.1.4 SCF and Memory ............................ 56 8.1.2 MP2 ......................................... 57 8.1.2.1 MP2 and RI-MP2 Energies ....................... 57 8.1.2.2 Frozen Core Options ........................... 59 8.1.2.3 Orbital Optimized MP2 Methods ................... 60

FAQs

What does ORCA Version 5.0.4 support?

The manual describes ORCA as supporting ab initio, DFT, and semiempirical SCF-MO calculations.

How is ORCA called for serial versus parallel runs?

The contents include a dedicated section on calling the program in serial and parallel, including hints on using parallel ORCA.

What is covered in the general structure of the ORCA input file?

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.

Sep 17, 2026

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