Disentangling the Roles of Covalent and Noncovalent Forces in Excimer Stabilization

input-EDA (example of input file for the EDA-NCI code) /fortran_routinesaverage_densities_TDDFT.f (routine to generate a fchk file with the monomer' reference density for the TDDFT-EDA calculations)average_densities_EOMCCSD.f (routine to generate a fchk file with the monomer' reference density for the EOMCCSD-EDA calculations*) counterpoise.f (routine to generate the fchk files with the monomers' reference densities for the CP-uncorrected EDA calculations)*** printed CC densities within the fchk from a EOM-CCSD calculation are not correct, it is neccesary to run an independent CCSD calculation for the monomers to generate the monomer' reference density** for the CP-uncorrected calculations of excimers it is necessary to run first the average_densities_TDDFT.f/average_densities_EOMCCSD.f routine /aromatic_complexes (input and output files for the Gaussian16 and EDA-NCI calculations)/aromatic_complexes/CP-corrected (input and output files for the Gaussian16 and EDA-NCI calculations with CP correction)/aromatic_complexes/CP-uncorrected (input and output files for the Gaussian16 and EDA-NCI calculations without CP correction)/aromatic_complexes/CP-corrected/Gaussian (input and output files for the Gaussian16 calculations with CP correction)/aromatic_complexes/CP-corrected/EDA (input and output files for the EDA-NCI calculations with CP correction)/aromatic_complexes/CP-uncorrected/Gaussian (input and output files for the Gaussian16 calculations without CP correction)/aromatic_complexes/CP-uncorrected/EDA (input and output files for the EDA-NCI calculations without CP correction) /rare-gas_complexes (input and output files for the Gaussian16 and EDA-NCI calculations)/rare-gas_complexes/EOMCCSD (input and output files for the Gaussian16 and EDA-NCI calculations at the EOM-CCSD level)/rare-gas_complexes/TDDFT (input and output files for the Gaussian16 and EDA-NCI calculations at the TD-DFT level)/rare-gas_complexes/EOMCCSD/CP-corrected (input and output files for the Gaussian16 and EDA-NCI calculations at the EOM-CCSD level with CP correction)/rare-gas_complexes/EOMCCSD/CP-uncorrected (input and output files for the Gaussian16 and EDA-NCI calculations at the EOM-CCSD level without CP correction)/rare-gas_complexes/TDDFT/CP-corrected (input and output files for the Gaussian16 and EDA-NCI calculations at the TD-DFT level with CP correction)/rare-gas_complexes/TDDFT/CP-uncorrected (input and output files for the Gaussian16 and EDA-NCI calculations at the TD-DFT level without CP correction)/rare-gas_complexes/EOMCCSD/CP-corrected/Gaussian (input and output files for the Gaussian16 calculations at the EOM-CCSD level with CP correction)/rare-gas_complexes/EOMCCSD/CP-corrected/EDA (input and output files for the EDA-NCI calculations at the EOM-CCSD level with CP correction)/rare-gas_complexes/EOMCCSD/CP-uncorrected/Gaussian (input and output files for the Gaussian16 calculations at the EOM-CCSD level without CP correction)/rare-gas_complexes/EOMCCSD/CP-uncorrected/EDA (input and output files for the EDA-NCI calculations at the EOM-CCSD level without CP correction)/rare-gas_complexes/TDDFT/CP-corrected/Gaussian (input and output files for the Gaussian16 calculations at the TD-DFT level with CP correction)/rare-gas_complexes/TDDFT/CP-corrected/EDA (input and output files for the EDA-NCI calculations at the TD-DFT level with CP correction)/rare-gas_complexes/TDDFT/CP-uncorrected/Gaussian (input and output files for the Gaussian16 calculations at the TD-DFT level without CP correction)/rare-gas_complexes/TDDFT/CP-uncorrected/EDA (input and output files for the EDA-NCI calculations at the TD-DFT level without CP correction)