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crawdad:programming:project3:hint1.1

The core Hamiltonian for the H2O test case is:

           1           2           3           4           5           6           7

    1 -32.5773954  -7.5788328   0.0000000  -0.0144738   0.0000000  -1.2401023  -1.2401023
    2  -7.5788328  -9.2009433   0.0000000  -0.1768902   0.0000000  -2.9067098  -2.9067098
    3   0.0000000   0.0000000  -7.4588193   0.0000000   0.0000000  -1.6751501   1.6751501
    4  -0.0144738  -0.1768902   0.0000000  -7.4153118   0.0000000  -1.3568683  -1.3568683
    5   0.0000000   0.0000000   0.0000000   0.0000000  -7.3471449   0.0000000   0.0000000
    6  -1.2401023  -2.9067098  -1.6751501  -1.3568683   0.0000000  -4.5401711  -1.0711459
    7  -1.2401023  -2.9067098   1.6751501  -1.3568683   0.0000000  -1.0711459  -4.5401711
crawdad/programming/project3/hint1.1.txt · Last modified: 2008/04/30 22:25 by crawdad