Single Configuration Interaction model

This program

calculates the energy levels of PTB7 molecule in the huckel limit

then calculates the Hartree-Fock energy

then calculates excited sates using SCI

Details of implementation:

Please follow the steps as described below to run the code correctly.

Installation and compilation:

From your terminal clone this git repository by typing the following command:

~$git clone https://github.com/niladri18/PTB7_absorption.git

Once the download is complete, you will see a folder called PTB7_absorption in your local disc. Entering this folder, you will find the following repository structure:

/PTB7_absorption

/input
	[--input files should be put here]
/output
	[--output files saved here]
/src
	[--source code can be found here]
run.sh

To compile the code, enter /src then type:

~/src$make

Running the code:

To run the code, go back to the /PTB7_absorption folder and type:

~$bash run.sh

Viewing the output:

The output results can be viewed in the /output