Created: November 12, 1998 --- Last Updated: November 13, 1998
By Mark D. Pauli
CONT POT RAD Copper 0 0.910 0.00001 521 1 50 0 0.000000000 1.000000000 0.70697 1.00000 .98997 .97969 .96931 .95892 .94859 .93837 .92828 .91835 .90859 .89901 .88036 .86238 .84504 .82832 .81218 .79663 .78165 .76722 .75333 .73994 .71456 .69077 .66835 .64711 .62693 .60771 .58939 .57189 .55517 .53915 .50905 .48120 .45534 .43128 .40892 .38816 .36888 .35093 .33416 .31841 .28955 .26368 .24044 .21962 .20102 .18445 .16972 .15664 .14501 .13467 .11722 .10322 .09185 .08251 .07475 .06825 .06276 .05807 .05406 .05058 .04492 .04052 .03703 .03448 .03448 .03448 .03448 .03448 .03448 .03448 .03448 .03448 .03448 .03448 .03448 .03448 .03448 .03448 .03448 .03448 .03448 .03448 .03448 .03448 .03448 .03448 .03448 .03448 .03448 .03448 .03448 .03448 .03448 .03448 .03448 .03448 .03448 .03448 .03448 .03448 .03448 .03448 .03448 .03448 .03448 .03448 .03448 .03448 .03448 29. 6 1 0.000000 100 2.000000 -647.2600 200 2.000000 -77.7540 210 6.000000 -67.7610 300 2.000000 -8.3667 310 6.000000 -5.3498 320 10.000000 -0.3984 400 1.000000 -0.3561 -1 COMMENTS: Copper really has trouble with the 320 filled shell. Inside of the Sheq subroutine, the energy for that shell blows up. There doesn't seem to be anything to do but put the tolerance at .91 so HS quits after the very first run. I've modified the energy eigenvalues to fit the most modern results from NIST. MDP 7/23/99__________________________________________________________________________