This software can compute the characteristics of molecules that are small to medium-sized, helping in scientific research and drug discovery.
The PSI3 suite of quantum chemical programs is a must-have for efficient and accurate calculations of small to medium-sized molecules. With its various models, including Hartree-Fock, complete-active-space self-consistent-field, coupled cluster, and multi-reference configuration interaction, you'll always have the right tool for the job.
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.
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.
What's New
Version 3.4.0: N/A