Some beginners questions

Clicked A Few Times	2:17:57 AM PST - Sat, Nov 19th 2011 Dear all, I am new to using NWChem and I have got two specific problems that I need some help on: The first one concerns the output of the MO vectors at the end of a SCF run. As I see it, these vectors are written to he file *.movecs in binary format. For post-SCF processing, I'd need those in ASCII format. What is the best way to achieve this? The second problem is that after a DFT run I'd need the expectation values <n|V_xc|m> where n,m are two MOs, or alternatively the matrix elements of the XC-Potential in the atomic basis. I assume that this requires me to modify the source code. Can anyone point me to which source file I'd best work on? Thanks, Bjoern

Forum Regular	9:00:27 AM PST - Mon, Nov 21st 2011 Hi Bjoern, Yes, you will need to modify the source for this. This is done in xc_getv. However, you will need to isolate the Coulomb part from this. This is easy as well. Let us know if you need more information on how to do this. Best, -Niri Niri Govind, PNNL niri.govind@pnnl.gov

Clicked A Few Times	1:58:44 AM PST - Wed, Dec 7th 2011 Hi Niri, Thanks for your help. I had a look at the file but am a bit confused about what is the actual array I'd have to write out. I'd really appreciate if you could provide some more info on that! Thanks a lot, Bjoern

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