| 6:38:27 PM PST - Wed, Nov 14th 2012 |
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Cheers Bert.
Let me know if/when it makes it into the development version and I'll be happy to test it against the published data set.
Hopefully such a switch will be enough to make it work - I tried editing (in NWChem 6.1) a number of files in src/property:
aoresponse_giao_rhs.F, giao_b1_movecs.F, giaofock.F, hnd_giaox.F, hnd_giaox_zora.F, int_giao_1ega.F
and changing to
xfac = 0.0d0
c if (use_theory.eq.'dft') xfac = bgj_kfac()
but then again I would claim to know what I'm doing and it obviously still iteratively solves the matrix rather than diagonalise it.
/Andy
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