Re: One- and two-electron reduced density matrices


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Posted by Per Åke Malmqvist on November 28, 2005 at 09:04:07:

In Reply to: Re: One- and two-electron reduced density matrices posted by Roland Lindh on November 24, 2005 at 15:32:55:

Hi,
Like Roland says, no very simple way for the end user. A good way is to access them
from the JobIph file, which requires some knowhow -- a Programmer's Guide is available
in your Molcas installation ($MOLCAS/doc/programming/programming.ps). In the current
distribution version (6.2) it is still not in a finalized form, but a better version is
under preparation. However, from information there, and perhaps with browsing some source
code, you should be able either to put together code of your own that extracts the
one- and two-electron spin densities and spin-summed densities.

Of course, the spin-summed one-electron density matrix is simplest to get from the
natural orbitals and occupation numbers.

Tell me if you hit a snag.
Best,




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