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crawdad:programming:project3:hint5.1

The initial Fock matrix in the orthogonal AO basis for the H2O test case is:

           1           2           3           4           5           6           7

    1 -32.2545866  -2.7914909  -0.0000000   0.0086110   0.0000000  -0.1812967  -0.1812967
    2  -2.7914909  -8.2368891  -0.0000000  -0.2282926   0.0000000  -0.3857987  -0.3857987
    3  -0.0000000  -0.0000000  -7.5428890  -0.0000000   0.0000000  -0.1132121   0.1132121
    4   0.0086110  -0.2282926  -0.0000000  -7.4570295  -0.0000000  -0.1102196  -0.1102196
    5   0.0000000   0.0000000   0.0000000  -0.0000000  -7.3471449   0.0000000   0.0000000
    6  -0.1812967  -0.3857987  -0.1132121  -0.1102196   0.0000000  -4.0329547  -0.0446466
    7  -0.1812967  -0.3857987   0.1132121  -0.1102196   0.0000000  -0.0446466  -4.0329547
crawdad/programming/project3/hint5.1.txt · Last modified: 2008/04/30 22:26 by crawdad