LSCSGRAD

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LSCSGRAD = .TRUE. | .FALSE.
Default: LSCSGRAD = .TRUE. 

Description: LSCSGRAD  decides whether to compute gradients in the calculation of the MBD dispersion energy or the SCS contribution.

Related tags and articles

IVDW, Many-body dispersion energy, Self-consistent screening in Tkatchenko-Scheffler method, LVDWEXPANSION

Examples that use this tag

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