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?

Thanks,
Bjoern

  • 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.

Best,
-Niri

Niri Govind, PNNL
niri.govind@pnnl.gov

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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,
Bjoern


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