[CPMD-list] cubefiles

[Daniel Sebastiani]

Dear all,

I just want to draw your attention to the fact that there is
already an option in CPMD that prints out selected orbitals or
the density in .CUBE format. It is in the &PROPerties section
and simply called CUBEFILE  { DENSITY | ORBITALS }, followed
by the total number and indices of the orbitals.

Regards,

Daniel.




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Daniel Sebastiani              mobile +41 7 65 92 04 79
ETH Zürich                     Dept. Prof. Röthlisberger
HCI H 111                      Phone  +41 1 63 34546
CH-8093 Zürich                 Fax    +41 1 63 21090
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Max-Planck-Institut            Dept. Prof. Spiess
für Polymerforschung           Phone  +49 6131 379 126
Ackermannweg 10                Fax    +49 6131 379 100
D-55128 Mainz, Germany         sebastia at mpip-mainz.mpg.de
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