Subject: Re: Molecular Modeling Packages for ALPHA systems

From: [email-masked] (Alessandro Monge)
Date: Wed, 29 Mar 95 16:10:59 -0800

Karl F. Moschner <[email-masked]> wrote:

>Surprisingly DEC doesn't seem to be pursuing the computational chemistry
>market as vigorously as it had in the VAX and DECsystem days.  Still, there
>are a slew of QCPE programs which have been ported to the DEC Alphas. Also:

An addition to the list of computational chemistry packages that run on
DEC Alpha workstations is Schrodinger's program PS-GVB:

> DEC Alpha Software  Supplier            Contact
> ---------------------------------------------------------------------------

  PS-GVB v2.1         Schrodinger, Inc.   [email-masked]
> ---------------------------------------------------------------------------

The DEC version of PS-GVB includes an X/OpenGL based Graphical User
Interface.

PS-GVB is an ab initio quantum chemistry code which uses novel
numerical technology (based on Pseudo-Spectral methods, originally
developed for hydrodynamic simulations of turbolence) involving both
basis sets and numerical grids.  These algorithms yield substantial
performance improvements for a wide variety of ab initio electronic
structure methods as compared to any existing commercial quantum
chemistry program.

PS-GVB supports the following functionalities:
  * Hartree-Fock, Generalized Valence Bond (GVB), DFT, MP2, Local MP2, 
    and GVB-RCI energies
  * accurate solvation energies, using a continuum solvent model based
    on the Poisson-Boltzmann equation and a realistic representation
    of the molecular cavity
  * optimization of molecular structures using HF, GVB, or DFT 
    wavefunctions
  * frequencies for HF, GVB, or DFT wavefunctions, in gas phase or in
    solution
  * large variety of basis sets, including Pople, Dunning and Hay-Wadt 
    ECPs
  * polarizabilities and hyperpolarizabilities
  * electrostatic potential charge fitting
  * multipole moments, from dipole through hexadecapole

For more information on PS-GVB contact me by phone at (800) 20-PSGVB or
e-mail to [email-masked].

Alessandro

------------------------------------------------------------------------
Alessandro Monge                      Schrodinger, Inc.
[email-masked]                       (800) 20-PSGVB