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45.1.1 Adding gradients (ADD)

ADD,factor,[NOCHECK];

If this card is present, the current gradient and energy are added to the previous ones using the given factor. This is useful for the optimization of counterpoise corrected energies (cf. 46.4.7). By default, the program will stop with an error message unless NOORIENT has been specified in the geometry input. This behaviour can be disabled by the NOCHECK option. This option should only be given if all gradients which are added are evaluated at exactly the same nuclear geometry; otherwise wrong results could result due to unintended rotations of the system.



molpro@molpro.net 2017-12-11