PSI4 Coming Soon!
November 15, 2011.
For more than two years, the PSI developers have been hard at work on
The PSI4 Project. PSI4 features a completely rewritten
set of libraries, a completely new SCF and DFT code (utilizing density
fitting), an extremely efficient SAPT code, and more. We can routinely
perform computations with more than 2500 basis functions running
serially or in parallel. A powerful new PSI driver automates even
complicated tasks with ease. We are adding shared-memory and
distributed-memory parallel algorithms, and some parts of the code are
being adapted to utilize graphical processing units (GPUs).
Some recent PSI4 news:
- 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)
- Our very fast SAPT0 code for analysis of intermolecular interactions has been published in a paper in the Journal of Chemical Physics (DOI: 10.1063/1.3656681)
Please stay tuned for further announcements.
Currently available version:
The PSI3 suite of quantum chemical programs is designed for
efficient, high-accuracy calculations of properties of small to
medium-sized molecules. The package's current capabilities include a
variety of Hartree-Fock, coupled cluster, complete-active-space
self-consistent-field, and multi-reference configuration interaction
models. Molecular point-group symmetry is utilized throughout to
maximize efficiency. Non-standard computations are possible using
a customizable input format. Package highlights include:
- Arbitrarily high angular momentum levels in integrals and derivative
integrals. (Up to m-type functions have been tested.)
- Coupled cluster methods including CC2, CCSD, CCSD(T), and CC3 with RHF, ROHF,
UHF, and Brueckner orbitals.
- Determinant-based CI including CASSCF, RAS-CI, and Full CI.
- Multithreaded integral-direct SCF, MP2, and MP2-R12.
- Excited state methods: CIS, CIS(D), RPA, EOM-CCSD, and CC3.
- Analytic energy gradients for CCSD with RHF, ROHF, and UHF orbitals.
- Coupled cluster linear response methods for static and dynamic
polarizabilities and optical rotation.
- Diagonal Born-Oppenheimer correction (DBOC) for RHF, ROHF, UHF, and CI wave
functions.
The latest version of the PSI package is
psi-3.4.0 ("Xander"), which was
released on 16 February 2009.
Primary development on PSI has been carried out by:
The development of PSI has been supported in part by the
U.S. National Science Foundation under Awards CHE-0133174
(TDC), CHE-0715185 (TDC), CHE-0094088 (CDS) and the U.S. Department of Energy under
lab-directed research and development grants from Sandia National
Laboratories and Oak Ridge National Laboratory.
If you have comments, questions, or suggestions, email the developers at
psicode@users.sourceforge.net.
This page was last updated on 11 June 2011.