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QCMP071. H2ION: Highly Accurate Eigenparameters
for H2+
by D. D. Frantz, Department of Chemistry,
Harvard University, Cambridge, Massachusetts
02138
H2ION calculates the eigenparameters for one- electron homonuclear diatomic molecules in a space of variable dimension D. When used with D = 3, it can provide accuracies up to 15 digits over a large range in internuclear distance R for several states with orbital angular momentum projection |m| up to 50. Moderate execution times (about 25 minutes for a curve of 200 energy points) can be obtained on an IBM AT or compatible equipped with a numeric coprocessor, and good execution times (about 3 minutes) can be obtained on a 80386-class machine. Wavefunctions, normalization constants and expectation values can also be calculated, but at a cost of much larger execution time. Microsoft C (5.1) or Borland TURBO C (2.0) Lines of Code: 2365 |