Wiley Interdisciplinary Reviews
A New PSI4 Paper
A preview of the PSI4 code and its capabilities has been published online in Wiley Interdisciplinary Reviews: Computational Molecular Science. (DOI: 10.1002/wcms.93)
Public Beta Now Available April 2013
Recent PSI4 Results |
 |
Our new frozen natural orbital coupled-cluster module substantially speeds up accurate CCSD(T) computations. See Journal of Chemical Theory and Computation (DOI: 10.1021/ct300780u)
PSI4 Capabilities |
|
Coupled Cluster Methods
Large-Scale SAPTn
Response Properties
Analytic Gradients
PSI4 GitHub Feed |
|
Local electrostatic sources added to A-SAPT. Frozen-core Disp fixed
What is PSI4?
PSI4 is an open-source suite of ab initio quantum chemistry programs designed for efficient, high-accuracy simulations of a variety of molecular properties. We can routinely perform computations with more than 2500 basis functions running serially or in parallel.
Support
The development of PSI has been supported in part by the U.S. National Science Foundation under Awards CHE-1011360, CHE-1058420, CHE-0094088, CHE-0946869 and the U.S. Department of Energy under lab-directed research and development grants from Oak Ridge National Laboratory and Sandia National Laboratories.
