stable(1)
NAME
stable - MO Hessian stability analysis program
DESCRIPTION
The program stable performs a stability analysis on the molecular
orbitals by diagonalizing the molecular orbital Hessian. The analysis
includes orbital rotations which may break spin or spatial symmetry.
If an instability is detected (i.e., there are negative eigenvalues of
the MO Hessian), the previous Hartree-Fock self consistent field (SCF)
computation has landed on a local minimum, not the global minimum, in
orbital rotation space. For spatial- or symmetry-breaking rotations,
this merely means that there is another orbital occupation or a UHF
wavefunction with a lower energy. For instabilties which preserve the
reference type (RHF or UHF) and are totally symmetric, this suggests
that the SCF computation has simply found the wrong solution and should
be re-run using a new initial guess.
Instabilities corresponding to spatial symmetry breaking rotatios can
be resolved by re-running the calculation in a lower computational
point group. (It may also be necessary to employ some trick to break
the symmetry of the initial guess wavefunction). Instabilities corresponding to spin symmetry breaking rotations (RHF->UHF) can be resolved
by re-running the SCF using a UHF reference.
For UHF wavefunctions with totally-symmetric instabilities, it is possible to follow the instability automatically toward the global minimum
by setting FOLLOW=TRUE.
INPUT FORMAT
Input for this program is read from the file The following keywords are
valid:
- CACHELEV = integer
- This is the cache level used for the DPD files. It functions the same way as in the coupled-cluster codes. Currently, this is hardwired to 0.
- FOLLOW = boolean
- If TRUE, then the eigenvector corresponding to the most negative eigenvalue of the MO Hessian will be followed to try to find a lower energy Hartree-Fock solution. The orbitals will be rotated, and the cscf module should be re-run using these new guess orbitals.
- NUM_EVECS_PRINT = integer
- Gives the number of MO Hessian eigenvectors to print.
- PRINT = integer
- The print level determines how much information is printed by the program. Values typically range from 1 (minimal printing) to 5 (very verbose printing for debugging only). The default is 1.
- REFERENCE = string
- This is the reference type, RHF, ROHF, or UHF. The default is RHF.
- SCALE = real
- This is the scale factor used for taking steps in eigenvector following. Normal values would be between 0 and 1. The default is 0.5.