The Remove SideGroups from Crystals (RSGC) Program

Authors: Dr. Geoffrey Weal^*,†, Dr. Chayanit Wechwithayakhlung^†, Dr. Josh Sutton^*, Dr. Daniel Packwood^†, Dr. Paul Hume^*, Prof. Justin Hodgkiss^*

^* Victoria University of Wellington, Wellington, New Zealand; The MacDiarmid Institute for Advanced Materials and Nanotechnology, Wellington, New Zealand.

^† Institute for Integrated Cell-Material Sciences (iCeMS), Kyoto University, Kyoto, Japan.

Group pages: https://people.wgtn.ac.nz/paul.hume/grants, https://www.packwood.icems.kyoto-u.ac.jp/, https://people.wgtn.ac.nz/justin.hodgkiss/grants

What is the Remove SideGroups from Crystals (RSGC) Program

The Remove SideGroups from Crystals (RSGC) program is designed to remove sidegroups from the molecules in your crystals. In particular, this program is designed to remove saturated aliphatic side-chains from molecules in crystals.

This program was originally designed to remove saturated straight-chain aliphatic side-chains that only contain carbons and hydrogens that should not affect the excited-state properties of these molecules, such as visible-light adsorption and charge/energy transfer.

Installation

It is recommended to read the installation page before using the RSGC program. See Installation: Setting Up RSGC and Pre-Requisites Packages for more information. Note that you can install RSGC through pip3 and conda.

Guide To Using RSGC

The RSGC program is one in a series of programs that are designed to be used in the workflow shown below. After you have installed RSGC, see How To Use The RSGC Program to learn about how to use this program.

The Grand Scheme

The RSGC program is used as part of a grand scheme for calculating the excited-state electronic properties of molecules in a crystal. This includes simulations of exciton and charge diffusion through crystal structures, in particular for organic molecules (but not limited to them). This scheme is shown below, along with where the RSGC program is used in this scheme.