Next: 16.1.3 Options for convergence
Up: 16.1 Options
Previous: 16.1.1 Options to control
In calculations with very large basis sets, the diagonalization time becomes a significant fraction of the total CPU time.
This can be reduced using the orbital rotation method as described in
R. Polly, H.-J. Werner, F. R. Manby, and Peter J. Knowles, Mol. Phys. 102, 2311 (2004))
- If minrot, the orbital rotation method is employed.
Explicit diagonalization of the full Fock matrix is performed in the first minrot iterations and in the last iteration.
If minrot=0, a default is used which depends on the starting guess.
- Number of terms used in the exponential expansion of the unitary orbital transformation matrix (default 4).
- Energy gap used in the orbital rotation method. For orbitals within derot hartree
of the HOMO orbital energy the Fock matrix is constructed and diagonalized (default 1.0)
- If nonzero, use Jacobi diagonalization.