[资源] PSI3: An open-source Ab Initio electronic structure package

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. All PSI3 downloads are handled by Sourceforge, which provides mirrored distribution and backups, as well as convenient bug-tracking systems, mailing lists, and discussion forums. We kindly request that users subscribe to the psicode-users mailing list. This list will be used by PSI3 administrators to announce new versions of the package. The latest version of the package is psi-3.3.0 ("Hannah" release). Available Platforms for PSI3 PSI3 is designed for use on any UNIX-like system. The latest official release has been tested in the following environments: Linux on x86, x86_64, IA64 (Itanium2), and PPC Mac OS X (Darwin) on PPC (G4 and G5) and Intel processors (MacPro) SGI Altix IBM AIX 5.x on PPC Download &. Reference: http://sourceforge.net/project/showfiles.php?group_id=127784 [ Last edited by alwens on 2007-12-7 at 12:47 ]

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