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crawdad:programming:project3:hint7.1

The first-iteration Fock matrix in the AO basis for the H2O test case is:

           1           2           3           4           5           6           7

    1 -18.8132695  -4.8726875  -0.0000000  -0.0115290   0.0000000  -0.8067323  -0.8067323
    2  -4.8726875  -1.7909029  -0.0000000  -0.1808692   0.0000000  -0.5790557  -0.5790557
    3  -0.0000000  -0.0000000   0.1939644   0.0000000   0.0000000  -0.1708886   0.1708886
    4  -0.0115290  -0.1808692   0.0000000   0.2391247   0.0000000  -0.1828683  -0.1828683
    5   0.0000000   0.0000000   0.0000000   0.0000000   0.3091071   0.0000000   0.0000000
    6  -0.8067323  -0.5790557  -0.1708886  -0.1828683   0.0000000  -0.1450338  -0.1846675
    7  -0.8067323  -0.5790557   0.1708886  -0.1828683   0.0000000  -0.1846675  -0.1450338
crawdad/programming/project3/hint7.1.txt · Last modified: 2008/04/30 22:29 by crawdad