sampledoc

Molecular Generator: (Donor-Acceptor Systems)

Concatenates molecular cply files based on connectivity tags to generate input files for Gaussian . See Examples

Files and directories

  • BuildingBlocks repos: must contain the directories

    • acceptors
    • donors
    • functional_groups
    • spacers
    • terminals

The backbone of the molecule can be composed of acceptors, spacers or donors, and can be decorated with molecules from the functional_groups directory and terminated with molecules from the terminals directory. Run

python  da_builder/donoracceptorsystems.py -h

to see a list of the options