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The magnitude of intramolecular basis set superposition error

✍ Scribed by Frank Jensen


Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
303 KB
Volume
261
Category
Article
ISSN
0009-2614

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✦ Synopsis


It is shown that part of what normally is considered a basis set effect on relative energies, more properly may be interpreted as intramolecular basis set superposition error.


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A thorough investlgatlon ot the proper scheme to correct for basis set superpositlon errors is performed for the He dimer withm the CEPA(1) method. The BSSE proves. even for this small system, extremely difficult to avoid, and it is m no way negligible. Through comparison wth perturbation-theory est