PSI3: A Quantum Chemical Program Package ======================================== PSI3 is a suite of ab initio quantum chemistry programs designed to compute various molecular properties. A few highlights of the package include: * Coupled cluster (CC) methods, including CCSD, CCSD(T), and CC3. * Determinant-based configuration interaction (CI) methods, including full CI and various flavors of multireference CI. * Integrals and derivative integrals over Gaussian functions of arbitrary angular momentum (up to m-type functions have been tested). * Linear R12 methods, including MP2-R12. * Excited-state methods, including CIS(D), RPA, CCSD, and CC3. * Linear-response properties for SCF, CC2, and CCSD. ------------------------------------------------------------------------------ AUTHORS: ======== T. Daniel Crawford, C. David Sherrill, Edward F. Valeev, Justin T. Fermann, Rollin A. King, Matthew L. Leininger, Micah L. Abrams, Francesco A. Evangelista, Andrew C. Simmonett, Justin M. Turney, Nicholas J. Russ, Shawn T. Brown, Curtis L. Janssen, Edward T. Seidl, Joseph P. Kenny, and Wesley D. Allen, PSI 3.4, 2009. Please cite the manuscript describing the PSI3 program: "PSI3: An open-source ab initio electronic structure package", T. D. Crawford, C. D. Sherrill, E. F. Valeev, J. T. Fermann, R. A. King, M. L. Leininger, S. T. Brown, C. L. Janssen, E. T. Seidl, J. P. Kenny, and W. D. Allen, J. Comp. Chem. 28, 1610 (2007). ------------------------------------------------------------------------------ INSTALLATION: ============= The file "INSTALL" provides detailed installation instructions for PSI3. ------------------------------------------------------------------------------ LICENSE: ======== This software is distributed under the GNU General Public License. See the file LICENSE for more information. ------------------------------------------------------------------------------ DISCLAIMER: =========== There is no warranty for the program, to the extent permitted by applicable law. Except when otherwise stated in writing the copyright holders and/or other parties provide the program "as is" without warranty of any kind, either expressed or implied, including, but not limited to, the implied warranties of merchantability and fitness for a particular purpose. The entire risk as to the quality and performance of the program is with you. Should the program prove defective, you assume the cost of all necessary servicing, repair or correction. ------------------------------------------------------------------------------