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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) |