User Tools

Site Tools


crawdad:programming:project3:hint5.2

The initial MO coefficient matrix for the H2O test case is:

           1           2           3           4           5           6           7

    1  -1.0015436   0.2336245   0.0000000   0.0856842   0.0000000  -0.0482226  -0.0000000
    2   0.0071893  -1.0579388  -0.0000000  -0.3601105  -0.0000000   0.4631213   0.0000000
    3  -0.0000000  -0.0000000   1.0610702   0.0000000  -0.0000000  -0.0000000   0.2965071
    4   0.0002671  -0.4272843  -0.0000000   0.9399425   0.0000000   0.2129401   0.0000000
    5   0.0000000   0.0000000  -0.0000000   0.0000000  -1.0000000  -0.0000000  -0.0000000
    6  -0.0018213   0.1492533  -0.1377210  -0.0378579   0.0000000  -0.7807003  -0.8501403
    7  -0.0018213   0.1492533   0.1377210  -0.0378579  -0.0000000  -0.7807003   0.8501403
crawdad/programming/project3/hint5.2.txt · Last modified: 2008/04/30 22:26 by crawdad