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47.7 Numerical hessian using energy variables (VARIABLE)

VARIABLE,name;

Defines a variable name which holds the energy value to be used for computing the hessian using finite differences. By default, this is ENERGY(1) as set by the most recent program. For other other variables which can be used see section 46.2.17. Note that numerical hessians cannot be computed when dummy atoms holding basis functions are present.



molpro@molpro.net 2018-07-21