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Implementational Details To DBOC Corrections

The first contribution is computed in the routines dbodrv and dbodrv2 within the modul vdint. All other contributions are computed within the routine formsdbo1 within the modul cphf after solution of the CPHF equations for all nuclear displacements, though translational invariance can be used in the calculation.

Note that CFOUR calculates the DBOC using nuclear masses.

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Page last modified on January 15, 2009, at 08:45 PM
CFOUR is partially supported by the U.S. National Science Foundation.