HESS — Specify the source of the Hessian matrix.
HESS=n
This keyword indicates to the EF algorithm where to obtain its original Hessian matrix
based on the value of n
.
n=0 : |
Use a diagonal matrix. |
n=1 : |
Calculate it numerically (single finite difference of the gradient) (default for TS). |
n=2 : |
(No longer used) |
n=3 : |
Calculate it numerically (central finite difference of the gradient). |
n=4 : |
Restart EF from a previous EF restart file,
( |
n=5 : |
Compute a full Hessian using LTRD in either Cartesian or internal coordinates. |
n=6 : |
Fast estimate using 2-body model then refine low eigenmodes by Powell Rank 1 Update. |
n=7 : |
Fast estimate using 2-body model (default for EF). |
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