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crawdad:programming:project3:hint5.3

The initial density matrix for the H2O test case is:

           1           2           3           4           5           6           7

    1   1.0650117  -0.2852166  -0.0000000  -0.0195534  -0.0000000   0.0334496   0.0334496
    2  -0.2852166   1.2489657   0.0000000   0.1135594   0.0000000  -0.1442809  -0.1442809
    3  -0.0000000   0.0000000   1.1258701  -0.0000000  -0.0000000  -0.1461317   0.1461317
    4  -0.0195534   0.1135594  -0.0000000   1.0660638   0.0000000  -0.0993583  -0.0993583
    5  -0.0000000   0.0000000  -0.0000000   0.0000000   1.0000000  -0.0000000  -0.0000000
    6   0.0334496  -0.1442809  -0.1461317  -0.0993583  -0.0000000   0.0426802   0.0047460
    7   0.0334496  -0.1442809   0.1461317  -0.0993583  -0.0000000   0.0047460   0.0426802
crawdad/programming/project3/hint5.3.txt · Last modified: 2008/04/30 22:26 by crawdad