Manual for the MRCC

Program System

Release date: December 31, 2024

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Department of Physical Chemistry and Materials Science
Budapest University of Technology and Economics

https://www.mrcc.hu/

Contents
  1. 1 Introduction
  2. 2 How to read this manual
  3. 3 Authors
  4. 4 Citation
  5. 5 Interfaces
    1. 5.1 Cfour
    2. 5.2 Columbus
    3. 5.3 Dirac
    4. 5.4 Molpro
    5. 5.5 Amber
    6. 5.6 xTB
    7. 5.7 Mopac
  6. 6 Features
    1. 6.1 Single-point energy calculations
    2. 6.2 Geometry optimizations and first-order properties
    3. 6.3 Harmonic frequencies and second-order properties
    4. 6.4 Higher-order properties
    5. 6.5 Diagonal Born–Oppenheimer corrections
    6. 6.6 Electronically excited states
    7. 6.7 Ionized and electron-attached states
    8. 6.8 Relativistic calculations
    9. 6.9 Reduced-scaling and local correlation calculations
    10. 6.10 Optimization of basis sets
  7. 7 Installation
    1. 7.1 Installation of pre-compiled binaries
    2. 7.2 Installation from source code
    3. 7.3 Installation under Windows
  8. 8 Testing Mrcc
  9. 9 Running Mrcc
    1. 9.1 Running Mrcc in serial mode
    2. 9.2 Running Mrcc in parallel using OpenMP
    3. 9.3 Running Mrcc in parallel using MPI
    4. 9.4 Troubleshooting MPI
  10. 10 The programs of the suite
  11. 11 Input files
  12. 12 Keywords
  13. 13 Symmetry
  14. 14 Interface to molecular visualization software
    1. 14.1 Molden
    2. 14.2 xyz-file
  15. 15 Acknowledgments
  16. References
  17. List of keywords

ReferencesList of keywords