The effect of calculating less than the maximum number of eigenvalues using ENDHESS n
Revision as of 14:13, 2 December 2009 by import>Csw34
For large systems, calculating the eigenvalues (and eigenvectors) of the Hessian can be extremely time consuming. As a result, it may be helpful to calculate only a subset of eigenvectors. This is possible using an argument to the ENDHESS keyword. If you specify ENDHESS n where n is less than 3*NATOMS, the total number of eigenvalues.