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Introduction
Quantum MagiC
version 7.7
A quantum Monte Carlo program for the
electronic structure of atoms and molecules
USER'S GUIDE
Brian L. Hammond, Ph.D.
September 4, 1998
Introduction
Theory
Monte Carlo solution of the Schrödinger equation
Diffusion Monte Carlo
Short time approximation
Importance sampling
To branch or not to branch
Algorithm
The fixed-node approximation
Estimating the ground state energy
Variational Monte Carlo
Electronic properties
Evaluation of the variance
Variance estimates in QMagiC
The trial wavefunction
Effective core potentials
Input Specifications
Specifying the trial wavefunction
Specifying the electron-electron correlation function
Specifying the AO basis set
Contracted Basis Sets
Molecular Orbital Occupancy
Molecular Orbital Vectors
Splining the MOs
Effective Core Potentials
Optimization of the trial function
Monte Carlo Parameters
Description of the XX file
Multiple runs
Output files
Getting started
Conversion Hints
Known problems
Sample input and output
Sample input file
Sample ecp.dat
Sample corr.dat
Sample output file
Explanation of the sample output
Timing data for test and example input files
Test input files
Further examples of input files
Machine dependent subroutines
About this document ...
B. L. Hammond
1998-09-04
