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trace will calculate the trace of density times overlap matrix:
tr |
|
If the orbitals are orthonormal,
should yield the total number of
electrons in your molecule. If this is not true, your MO-vector will
most probably be erroneous. For example, the vector might belong to
another geometry or basis set. As this is a very sensitive test for
errors like these and the calculation requires almost no time, you
should always switch on this option.
TURBOMOLE V5-10