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QCPE
THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE
Main / Catalog / Section11
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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
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