Notes

1. These keywords are activated by the keyword DEBUG. Thus if DEBUG and FOCK are both specified, every Fock matrix on every iteration will be printed.

2. DEBUG is not intended to increase the output, but does allow other keywords to have a special meaning.

3. PULAY is already a keyword, so DEBUGPULAY was an obvious alternative.

4. PL initiates the output of the value of the largest difference between any two density matrix elements on two consecutive iterations. This is very useful when investigating options for increasing the rate of convergence of the SCF calculation.