This software can compute the characteristics of molecules that are small to medium-sized, helping in scientific research and drug discovery.
One of the standout features of this software is its use of molecular point-group symmetry, which optimizes efficiency and streamlines calculations. And, unlike previous versions of the package, the latest release boasts a completely rewritten infrastructure for even better performance.
But, even with its impressive out-of-the-box capabilities, the PSI3 suite is also highly customizable. Users can create non-standard computations using a flexible input format that allows for a greater level of control over their work.
Overall, this is a powerful and reliable software package that will provide you with the accuracy and speed you need to tackle any quantum chemical calculation.
Version 3.4.0: N/A