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657. Quantum MagiC: A Quantum Monte Carlo Program for the
Electronic Structure of Atoms and Molecules (Version
7.6)
by Brian L. Hammond, Computational Research Division,
Fujitsu America, Inc., San Jose, California 95134-2022
Quantum MagiC is a FORTRAN program based upon the
Quantum Monte Carlo (QMC) method for solving the
electronic, non-relativistic, clamped-nuclei
Schrödinger equation. The current version performs
variational Monte Carlo (VMC) and fixed-node diffusion
Monte Carlo (DMC) computations of the energy and other
properties of atoms and molecules. Before one uses
this program, it would be useful to read as many of the
following as possible:
1. P. J. Reynolds, D. M. Ceperley, B. J. Alder, and
W. A. Lester, Diffusion Monte Carlo For Atoms and
Molecules, J. Chem. Phys., 77, 5593-5603 (1982).
2. W. A. Lester, Jr., and B. L. Hammond, Fixed Node
Quantum Monte Carlo for Molecules, Annu. Rev. Phys.
Chem., 41, 283-311 (1990).
3. B. H. Wells, Green's Function Monte Carlo, Methods
in Comp. Chem., 1, 311-50 (1987).
4. M. H. Kalos and P. A. Whitlock, Monte Carlo
Methods, Vol. 1: Basics. Wiley.
5. B. L. Hammond, W. A. Lester, Jr., P. J. Reynolds,
Monte Carlo Methods in ab initio Electronic
Structure Theory. World Scientific Press (1994).
The documentation contains a brief outline of the VMC
and DMC methods. After this, the workings of the
program are presented. In Section 3 the specification
of the input files is discussed, and in Section 4 the
output files are explained. Section 5 is a brief
outline of how to start using the program, and Section
6 provides comments on how to get the program running
on your computer. Section 8 is a sample input and
output for the water molecule. In addition to this
guide, a number of test input files are provided with
the program. These are used to test that the program
is working correctly and also serve as examples for a
number of representative systems.
Lines of Code: 10,100
FORTRAN 77 (IBM RS/6000 and any UNIX-based platform)
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