Quasi-relativistic Hartree-Fock program for atoms, version 1.0 (September 2008)

Copyright (C) 1978 Charlotte Froese Fisher, <charlotte.f.fischer@vanderbilt.edu>
School of Engineering, Vanderbilt University, Nashville, TN 37235-1826, USA

Copyright (C) 2008 Jacek Kobus, Jacek.Kobus@fizyka.umk.pl
Instytut Fizyki, Uniwersytet Mikoaja Kopernika
Grudziadzka 5/7, PL-87-100 Toru, Poland

This program is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License (version 2) as
published by the Free Software Foundation.

This program is distributed in the hope that it will be useful, but
WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
General Public License for more details.

You should have received a copy of the GNU General Public License
along with this program (see COPYING).


In 1976 Cowan and Griffin proposed a new method for including spin-independent
one-particle relativistic effects by means of the standard Hartree-Fock scheme. Within
this scheme these effects are taken into acount through an extra potential function added
to the non-relativistic Fock equations. This so called quasi-relativistic potential
contains the modified mass-velocity and Darwin terms from the Pauli Hamiltonian. Since
this potential is energy-dependent orbitals of the same symmetry are no longer orthogonal
as they approximate large components of the corresponding Dirac-Fock equations. The
Quasi-Relativistic Hartree-Fock program is a version of the multiconfiguration
Hartree-Fock program of Froese Fischer which solves Fock equations with this and other
quasi-relativistic potentials included. See the following publications for details:

    Ch. Froese Fischer, A multi-configuration Hartree-Fock program,
    Comp. Phys. Commun. 1, 151-166 (1969)

    Ch. Froese Fischer, The Hartree-Fock method for atoms. A numerical
    approach, Wiley, New York (1977)

    Ch. Froese Fischer, Self-consistent-field (SCF) and
    multi-configuration (MC) Hartree-Fock (HF) methods in atomic
    calculations: numerical integration approaches,
    Comp. Phys.Commun. 3, 273-326 (1986)

    Ch. Froese Fischer, A general multi-configuration Hartree-Fock
    program, Comp. Phys.Commun. 64, 431-454 (1991)

    J. Karwowski and J. Kobus, An effective quasirelativistic
    hamiltonian, Chemical Physics 55 (1981) 361-369
 
    J. Karwowski and J. Kobus, Quasirelativistic methods,
    Int. J. Quantum Chem. 28 (1985) 741-756
 
    J. Karwowski and J. Kobus, The Dirac second-order equation and an
    improved quasirelativistic theory of atoms, Int. J. Quantum
    Chem. 30 (1986) 809

    J. Kobus, Rationale of quasirelativistic methods,
    Acta Phys. Polonica B, 17, (1986) 771-779

    J. Kobus and W. Jasklski, Numerical comparison between DHF and
    RHF methods, J. Phys. B: At. Mol. Opt. Phys. 20 (1987) 4949-4961

The QRHF program can still be used to perfom non-relativistic calculation. Unlike the
original version it supports higher accuracy due to increased (and easily configurable)
grid size (NO<=9999; see src/common.inc) and adjustable RHO value. In fact, total energy
and other atomic parameters can be calculated with accuracy supported by the double
precision arithmetic, i.e. up to 12-14 digits. One can also perform non- and relativistic
calculation assuming a finite nucleus described by the Gaussian charge distribution model.

The programming language used is Fortran 77. 

The current version of the program can be downloaded from
http://www.fizyka.umk.pl.pl/~jkob/qrhf/.

See INSTALL to configure, compile and run the program and docs/users-guide.pdf for the
description of input data.

