Methods of Calculation.
Methods of Calculation.
There are still some changes and improvements that could be done to the program.
The following are just some ideas:
Multiple Hamiltonians. Currently, the program only works with hamiltonian = 1.
Mixtures. The program was written to include mixtures.
However, this option has not been tested because of the lack of time and available experimental data.
Polyatomic Molecules. When the program was written, polyatomic molecules were taken into
account and the program should function properly. However, this option also hasn't been tested.
Round-off and truncation errors. There are still some problems involving the accuracy of the answers
obtained from the calculations. Since computational time is the main limiting factor,
some accuracy was sacrificed. More effecient methods that reduce the computational
time and increase the accuracy would be very useful.
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