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Some beginners questions

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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?


  • Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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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.


Niri Govind, PNNL

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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,

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