1 Introduction

Manual for the MRCC

Program System

Release date: March 18, 2022


Department of Physical Chemistry and Materials Science

Budapest University of Technology and Economics

https://www.mrcc.hu/


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

ReferencesList of keywords1 Introduction
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