0README

            ####################################################
            Li+,Na+,K+,F-,Cl-,Br- Ion-Water Interaction Database
            ####################################################

    This directory contains MP2, SAPT2+, and ALMO calculations of various
    ion-water configurations.

    Directory description:
    XYZ   : contains the Tinker XYZ files for each ion-water geometry
    MP2   : contains the PSI4 input and output files of MP2 calculations
    SAPT2+: contains the PSI4 input and output files of SAPT2+ calculations
    ALMO  : contains the QCHEM input and output files of ALMO calculations

    Database description:
    ions.MP2.dat:    MP2 Two-Body Interactions
    ions.MP2TB.dat:  MP2 Two-Body and Three-Body Interactions
    ions.MP2CLS.dat: MP2 Total Interaction of Clusters
    ions.SAPT.dat    SAPT2+ Two-Body Interactions
    ions.ALMO.dat    ALMO Two-Body Interactions