Added a script to determine CDA; input takes three files: molecule, fragment 1, fragment 2 and returns the donation, backdonation, and repulsion terms for each MO, as well as a total giving the number of "electrons" transfered. Error checking on the command line still needs to be implemented.
Added a script to determine CDA; input takes three files: molecule, fragment 1, fragment 2 and returns the donation, backdonation, and repulsion terms for each MO, as well as a total giving the number of "electrons" transfered. Error checking on the command line still needs to be implemented.


ATenderholt/cclib,andersx/cclib,Clyde-fare/cclib,berquist/cclib,langner/cclib,Clyde-fare/cclib,ben-albrecht/cclib,ghutchis/cclib,andersx/cclib,langner/cclib,jchodera/cclib,cclib/cclib,ben-albrecht/cclib,cclib/cclib,gaursagar/cclib,langner/cclib,berquist/cclib,Schamnad/cclib,gaursagar/cclib,ghutchis/cclib,berquist/cclib,Schamnad/cclib,jchodera/cclib,ATenderholt/cclib,cclib/cclib