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
Correction for basis superposition error in correlated wavefunctions
β Scribed by S.L. Price; A.J. Stone
- Book ID
- 103016596
- Publisher
- Elsevier Science
- Year
- 1979
- Tongue
- English
- Weight
- 419 KB
- Volume
- 65
- Category
- Article
- ISSN
- 0009-2614
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