README

This folder contains the input and output files used for the study, "Assessing the accuracy of exchange-correlation functionals in density functional theory for hydrogen-benzene and hydrogen-hydrogen interactions"

MOLGW.tar : Input and output for MOLGW

• MOLGW/C6H6-H2/ : Input and output files of RPA calculation of C6H6-H2
• MOLGW/H2-H2/ : Input and output files of RPA calculation of H2-H2

ORCA.tar : Input and output for ORCA

• ORCA/C6H6_optimization/ : Input and output files of structure optimization of C6H6
• ORCA/C6H6-H2/ : Input and output files of CCSD(T) calculation of C6H6-H2
• ORCA/H2_optimization/ : Input and output files of structure optimization of H2
• ORCA/H2-H2/ : Input and output files of CCSD(T) calculation of H2-H2

QE.tar : Input and output for Quantum ESPRESSO

• QE/C6H6-H2/ : Input and output files of DFT calculation of C6H6-H2
• QE/H2-H2/ : Input and output files of DFT calculation of H2-H2

VASP.tar : Input and output for VASP

• VASP/C6H6_optimization/ : Input and output files of structure optimization of C6H6
• VASP/C6H6-H2/ : Input and output files of DFT calculation of C6H6-H2
• VASP/H2_optimization/ : Input and output files of structure optimization of H2
• VASP/H2-H2/ : Input and output files of DFT calculation of H2-H2