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Manual for the MRCC
Program System
Release date: August 28, 2023
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
- 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
- 8 Testing Mrcc
- 9 Running Mrcc
- 10 The programs of the suite
- 11 Input files
- 12 Keywords
- 13 Symmetry
- 14 Interface to molecular visualization software
- 15 Acknowledgments
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