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Hessian matrix or Force Constant Matrix (FCM) (Read 3936 times)
Gerrit-Jan Linker
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Hessian matrix or Force Constant Matrix (FCM)
02.04.09 at 08:35:24
 
Hessian matrix or Force Constant Matrix (FCM)
 
Hessian matrix (synonymous with force constant matrix) is the matrix of second derivatives of energy. At any local minimum, all eigenvalues of the Hessian matrix are positive. At a first-order saddle point, only one eigenvalue is negative and all others are positive.  
 
The derivative of energy is probably to the displacement of the nuclear coordinates.
 
Sources:
IUPAC: Glossary of terms used in theoretical organic chemistry  
http://old.iupac.org/reports/1999/7110minkin/h.html
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Gerrit-Jan Linker
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