From chemistry-request@ccl.net Mon Jan 13 12:39:56 1992 Date: Mon, 13 Jan 92 08:43:54 PST From: d3f012@gator.pnl.gov Subject: Argus To: chemistry@ccl.net Status: R Dear Chemists, The response to my request for interest in Argus was overwhelming. I will prepare the program and its documentation for export. I will re-post instructions in a couple of weeks. If you already sent me email, I have kept your response and will automatically put you on the list for receiving the license agreement. I want to make absolutely certain that everyone knows what they are getting and what they are not getting (I would rather be guilty of underselling the program than hyping it). Therefore, I have included, below, an excerpt from the Argus User Manual. ************************************************************************ I. General Capabilities ----------------------- Self Consistent Field (SCF) SCF includes Restricted Hartree-Fock (RHF), Unrestricted Hartree Fock (UHF), Complex RHF (CRHF), and Complex UHF (CUHF). Self Consistent Reaction Field (SCRF) for simulating solvent effects (SCRF for closed shell systems SCF/CI only). Configuration Interaction (CI) and Random Phase Approximation (RPA) Limited to closed shell systems; Single excited configurations; Singlet states only. Geometry optimization INDO1 systems with S,P atomic orbitals. Properties calculations Dipole moments, oscillator strengths (dipole length and dipole velocity), rotary strengths, ZDO and Mulliken atomic charges over atoms or fragments for ground and excited states. Hartree-Fock Classical Molecular Dynamics INDO1 systems with S,P atomic orbitals only. This code is not finished and is still undergoing development and testing; currently is capable of generating energy conserving trajectories. Adding functionality to analyze MD trajectories is under development. HF-MD may not be included in the version you have receive, but should be distributed in the near future. Hamiltonians: INDO1 (spectroscopic and non-spectroscopic) NDDO1 EHT ab initio (STO-NG contracted basis sets) II. Caveats ----------- Argus is an experimental program. It does not have the broad spectrum of features of many of the well known academic and commercial codes. Not all of the options currently work with all Hamiltonians. You will find bugs as well as design decisions you may not like. I've made Argus modular since I often try out certain designs and throw them away several times before settling on a final design. For example, the entire gaussian integrals code is being rewritten. III. Distribution, Continued Development, Support and Policies -------------------------------------------------------------- Argus has a registered copyright. Argus is free. However, you can legally obtain it only under license from Mark Thompson (the Developer). To obtain Argus: first send me electronic mail; I will email you the license agreement which you must sign and mail back to me (by US mail only); then, I will add your name to the list of licensed users and email you the program. Please read the license agreement carefully! I make no guarantees regarding support for Argus. However, Argus is under continuous development at PNL by myself and my collaborators. If you find bugs, I encourage you to notify me (email only please). I will attempt to remedy the bug and will automatically email the corrected code to all licensed users. Updates and bugfixes are legally maintained only by the Developer. The Developer is the only legal source of Argus. New program versions, updates, bug fixes, and all announcements will be made available only to licensed users. It is my policy that computer programs developed, in part, with the aid of tax dollars, should not be commercialized. In recent years, commercial vendors have successfully sequestered much of the major academic software (developed at taxpayers expense) and now one must incur large expense to obtain these codes. This hurts academic science, and I believe it is fundamentally wrong. Argus will continue to be vigorously developed and distributed for free. I hope you find Argus as useful as I have. Enjoy. Mark A. Thompson Sr. Research Scientist Molecular Science Software Group Molecular Science Research Center Battelle Pacific Northwest Laboratories PO Box 999 Mail Stop K1-87 Richland, WA. 99352 Internet email d3f012@pnlg.pnl.gov ************************************************************************