An electronic structure code; mainly for semi-empirical model Hamiltonians. It has been used mostly for spectroscopic calculations.
- SCF: RHF, UHF, Complex RHF, Complex UHF (latter two work, but are still experimental)
- CI: Single-excitation used for INDO1/S spectroscopic option.
- Geometry optimization: BFGS update. (analytic gradients)
- MD: Classical MD using forces from Hartree Fock (still very much experimental, we're adding features now to make this useful to do more than just run trajectories).
Hamiltonians/parameterizations: EHT; INDO1, INDO1/S: non-spectroscopic and spectroscopic, respectively; NDDO1 ab initio: SCF only (limited capability).
Misc (not exhaustive and in no particular order)
- UV/vis spectra using either single excited CI (TDA) or RPA.
- State and transition dipole moments.
- Magnetic moments, rotational strengths.
- Dipole length, and dipole velocity integrals.
- Some fragment properties.
- Self Consistent Reaction Field (SCRF) solvent effects.
- Some transition metals, (no F-orbitals yet).
- User's manual (~50 pages)
- Name-list input.
- no hardwired array sizes, all memory dynamically allocated; size of problem limited only by machine resources, budget, and the ability of the various algorithms employed.
- Integrals: 1. various recipe type integrals for semi-empirical. 2. one and two-ele integrals over contracted gaussians using the Rys-King-Dupuis formalism. Also some limited Obara & Saika integral routines.
Portability has not been an issue yet. Compiles and runs on all Unix systems I've tried to date including Sun, HP, IBM/6000, Cray YMP (Unicos), Cray 2 (Unicos), also on IBM compatible PC's.
Argus is an experimental code developed for designing new model Hamiltonians and doing UV/vis spectra of large systems. While it is well designed and structured, it does not deliver an exhaustive set of options like MOPAC or Gaussian.
Mark A. Thompson
Molecular Science Research Center
Pacific Northwest Laboratory
PO Box 999, Mail Stop K1-87
Richland, Wa. 99352
Argus is available by anonymous ftp to pnlg.pnl.gov in the argus directory.
The file ARGUS.TAR is a compressed tarfile. When you download this file you must first name it to argus.tar.Z uncompress the file with "uncompress argus.tar"
argus.tar contains the following compressed files:
*.dat : Test data decks. *.out : Output files for the test data decks. CopyRight : The copyright notice for Argus. UserMan.rtf : Rich Text Format (RTF) version of this manual. UserMan.ps : Postscript version of the User Manual. Testdata.doc : File describing the test data decks. License : License agreement. Executables: (compiled on) -------------------------------------------- ArgusSun4 : Sun 4 runing SunOS 4.1.1 ArgusIBM : IBM System RS/6000 model 340 running AIX 3.2 ArgusSGI : Silicon Graphics Indigo running IRIX System V.3 ArgusHP : HP 9000/730 running HP-UX A.08.05 ArgusYMP : no longer available. I don't have access to a Cray YMP anymore. Anyone interested in giving me an account? ArgusDEC : no longer available. I don't have access to a DECstation anymore.
uncompress argus.tar.Z with "uncompress argus.tar.Z" untar the argus.tar file with "tar -xvf argus.tar"
The tarfile will construct the proper directory structure for the relevant files. Make sure you keep the test data decks in a different directory than the test output files. Argus will overwrite pre-existing output files if they are present in the same directory as the data file.
Argus/bin executables Argus/testdata test data decks Argus/testoutput test data deck output files Argus/docs UserMan.rtf and UserMan.ps
The Argus User Manual is included as both a PostScript file and a Rich Text Format (RTF) file. If you have a word processor that recognizes RTF, such as Microsoft Word, read in UserMan.rtf, and print it. To print the PostScript file you should use "lpr -s".
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