Argus

From: d3f012()at()gator.pnl.gov
Subject: Argus
Date: Mon, 13 Jan 92 08:43:54 PST
   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.
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 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()at()pnlg.pnl.gov
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