CamCASP/Bugs/7

Most of the polarizabilities generated by CamCASP show the expected monotonic decrease with increasing imaginary frequency. A few, however, depart wildly from this behaviour. In the example case of formamide, we get, for C,

20 20
            3.74300000      3.98200000      5.26700000      8.33300000 +++
           11.43900000     11.41700000      7.41600000      2.64700000 +++
            0.42400000      0.01400000

with similar behaviour for C 11c 20, C 22c 22s and O 11c 20, but none of the other cases. Except possibly for 11c 20 the numbers are too big to be attributable to rounding error. Removing the "options tests" line from the data to get the standard grid makes things even worse:

20 20
           -9.88200000     -9.52700000     -7.58300000     -2.61900000 +++
            3.70900000      7.16600000      5.79900000      2.32900000 +++
            0.39500000      0.01400000

This is a problem with pfit; the anchor values are

           33.27220340     33.16682559     32.53705396     30.41159247 +++
           25.60290131     18.22199084     10.00593354      3.58000511 +++
            0.63051681      0.02341723