Subject: Numerical 2D program x2dhf (new version available)

From: "Leif Laaksonen" <[email-masked]>
Date: Tue, 4 Jan 2000 22:18:36 +0200

Dear x2dhf Users,

The newest version of the x2dhf program is available. The main
corrections and extensions include: 
  
  - homonuclear cases are treated correctly due to proper assignment
    of g/u symmetry,

  - multipole moments (dipole, quadrupole, octopole and hexadecapole)
    relative to the centre of mass are calculated as a default,

  - Gaussian94 program should provide good starting values
    for molecular orbitals due to cleaup of procedures reading its
    output files,

  - when initialization of molecular orbitals is done via the linear
    combination of atom-centred hydrogen-like functions the zeta
    parameter can be specified as either an effective nuclear charge
    or a nuclear charge screening factor (as readily obtained form
    the output of Froese-Fischer's MCHF program)

  - there are more examples (both closed and open-shell) of input data
    which should make the usage of the program easier.

A number of minor changes were also incorporated in this version. For
example, ttime routine should now work correctly on PCs running Linux
and using g77, the table of atomic masses (see blk_data.inc) was
updated and extended to fermium atom, etc.

The program, documentation and examples are available for download at:

http://www.csc.fi/~laaksone/2d/

The program is kindly provided by Dr. Jacek Kobus <[email-masked]>
to whom all technical questions and comments should be sent.

Yours,

-leif laaksonen

Ps. As you possible have seen the old http://laaksonen.csc.fi/ site
    has been closed down. The gOpenMol, YARL, x2dhf ... stuff
    can now be found at http://www.csc.fi/~laaksone/.