LSCSGRAD: Difference between revisions
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{{TAGDEF|LSCSGRAD|.TRUE. {{!}} .FALSE.|.TRUE.}} | {{TAGDEF|LSCSGRAD|.TRUE. {{!}} .FALSE.|.TRUE.}} | ||
Description: {{TAGDEF|LSCSGRAD}} decides whether to compute gradients in the calculation of the MBD dispersion energy. | Description: {{TAGDEF|LSCSGRAD}} decides whether to compute gradients in the calculation of the MBD dispersion energy or the SCS contribution. | ||
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Revision as of 14:38, 6 April 2022
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 Sections
IVDW, Many-body dispersion energy, LVDWEXPANSION