Version 2.2 of Schrodinger, Inc.'s electronic structure software, PS-GVB, has just been released. This version's new features include transition state optimization, geometry optimization in solution, IR intensities, and thermochemical properties.

PS-GVB contains the fastest set of electronic structure algorithms available, with extremely efficient scaling with basis set size. Other features include

  • Hartree-Fock, MP2, and density functional theory (DFT) wavefunctions
  • extremely rapid local MP2 (LMP2) algorithms, including "local local" MP2
  • robust, efficient generalized valence bond (GVB) and GVB-RCI algorithms
  • ab initio molecular structure optimizations in gas phase or in solution
  • frequencies, hyperpolarizabilities, charge fitting, and other properties

    Please check out our Web page, http://www.psgvb.com/, if you would likemore information, or contact us by email at info@psgvb.com with any questions you have. Thanks for your attention.

    Schrodinger, Inc.
    E-MAIL: info@psgvb.com
    PHONE: (800) 20-PSGVB
    FAX 818-568-9778
    80 S. Lake Avenue, Suite 735, Pasadena, CA 91101
    http://www.psgvb.com/