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30.2.5 Hessian.dat

As an alternative to FrequenciesMP.dat, AIMS can generate the normal mode frequencies after reading in the Hessian from Hessian.dat. The format of this file is:

natom
Hess(1,1) Hess(2,1) $\ldots$ Hess(3*natom,3*natom)

Note: the Hessian should not be mass weighted. It is permissible to have carriage returns in the list of Hessian components.



molpro@molpro.net 2016-02-13