Hi,
Has anyone worked on supporting NOCV deformation densities in ADF 2012
TAPE41 files? The format seems straightforward, but it's not currently
supported in openbabel and conversion to a cube file gives an error.
If I understand correctly, the format seems to be the same as SCF orbitals
From the manual
NOCV
Dens_A number*(occupation number)/(total nr. of points)/
NOCV
Dens_B 2*(-0.063984)
309540 309540 2
-0.145058964372742939E-008 -0.175971174221818409E-008
-0.212536859424108466E-008
-0.255548114065304261E-008 -0.305848156888654141E-008
-0.364319247689672853E-008
-0.431866022995667812E-008 -0.509393810172820126E-008
-0.597781642138052941E-008
...
Has anyone worked on this?
Thanks,
Chris
--
Christopher Rowley
Ph.D. (chemistry)
Assistant Professor
Department of Chemistry
Memorial University of Newfoundland
http://www.chem.mun.ca/homes/cnrhome/
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