CCL:G: HyperChem and Gamess, Gaussian, QChem, PQS, and Mopac2007

["Neil S Ostlund" <ostlund() hyper.com>]

 Sent to CCL by: "Neil S Ostlund" [ostlund]=[hyper.com]
 The newest Release 8 of HyperChem (www.hyper.com)includes Open Source interfaces
 that may be of interest to many people on this list.  Initially, interfaces are
 available for PCGamess, WinGamess, PQS, Q-Chem, Gaussian, and Mopac2007 although
 others can and will be created .  The interfaces are works in progress and will
 be regularly updated with contributions (hopefully) from members of this list as
 well as others.  The interfaces are compilable in Visual Studio C++ and include
 3 modes (interactive, batch, and input only).  The fully interactive mode uses
 HyperChem to create a molecule structure, spawn the third-party job, run it, and
 and parse its output to display densities, orbitals, structures and vibrational
 modes, etc.  The batch mode only spawns the third-party job and then lets it run
 from HyperChem input. The final mode just creates input files for each of these
 DOS-like (command line) packages.  The interfaces allow one to have a fully
 graphical user interface to these packages.  Initially, only single point,
 optimization, and vibrational analysis calculations are supported (for SCF
 calculations) but it is relatively easy to add new dialog boxes, options, etc.
 For the moment, these HyperChem interfaces are available only for Windows
 versions of each third-party package (Gamess, etc.) but a client-server (Windows
 to Linux) version is under way. The interfaces can be downloaded from the above
 web site.