Interface for the Gaussian16 quantum chemical package. This structure provides functions for auto generating input, and running the external program g16.

As configuration is tied to Gaussian, multiple Gaussian objects may be use to extract different result form Gaussian16. This greatly simplifies the processes of interfacing with the quantum chemical package.

Example

Generate Gaussian object write input and run g16:

```rust

use rgaussian16::Gaussion;

fn main() { let inputfile = std::fs::File::create("input.com").unwrap(); let outputfile = std::fs::File::create("output.out").unwrap();

 let job1_config = std::fs::File::open("config.yaml").unwrap();
 let job1_interface = Gaussion::new(config).unwrap();

 job1_interface.gen_input(input_file).unwrap();
 job1_interface.run(input_file, output_file).unwrap();

} ```