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Diagonal Born-Oppenheimer Corrections

Diagonal Born-Oppenheimer corrections (DBOC), as required for high accuracy-calculations, can be computed at the HF-SCF, MP1, MP2 as well as the CCSD level for both RHF and UHF reference functions.

In combination with the MRCC code by M. Kállay, DBOC calculations at general single-reference CI and CC levels are possible.

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Page last modified on January 15, 2009, at 08:21 PM
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CFOUR is partially supported by the U.S. National Science Foundation.