convergence failure
I'm using G88 to do UHF calculations with a large basis set on some alkali
oxides. I'm feeling out a reaction path using single-point calculations
(optimizations to come later.) Some of these single points give me a
convergence failure in SCF, although an energy is reported first.
1) Does this energy have any meaning?
2) Why should one geometry converge, while another, differing only by the
C_inf_v symmetry being broken (180 -> 179.9 degrees) does not? The energies
are identical. Sometimes the nonlinear version will converge where the linear
did not.
3) Can I work around this problem and still have useful results? Is there
some method a bit less sweeping than the SLEAZY keyword for getting SCF
convergence? Unfortunately, I can't afford to do SCF=qc -- they take too long
and often don't converge anyway.
--Dawn