From owner-chemistry _-at-_)ccl.net Fri Jun 15 11:31:00 2007 From: "Neil S Ostlund ostlund. ~~ .hyper.com" To: CCL Subject: CCL:G: HyperChem and Gamess, Gaussian, QChem, PQS, and Mopac2007 Message-Id: <-34496-070614123032-8078-QTFxv2D0Qumo+vtFwUoKQQ ~~ server.ccl.net> X-Original-From: "Neil S Ostlund" Date: Thu, 14 Jun 2007 12:30:28 -0400 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.