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. The latest version of the code, PSI 3.3, rests
upon a completely rewritten infrastructure relative to previous
versions of the package. 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 PSI3 package is
psi-3.3.0 ("Hannah"), which was
released on 11 April 2007.
Primary development on PSI3 has been carried out by:
The development of PSI3 has been supported in part by the
U.S. National Science Foundation under CAREER Awards CHE-0133174
(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 06 August 2007.