From NWChem
Viewed 311 times, With a total of 2 Posts
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Just Got Here
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| 2:17:57 AM PST - Sat, Nov 19th 2011 |
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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
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Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Gets Around
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| 9:00:27 AM PST - Mon, Nov 21st 2011 |
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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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Just Got Here
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Posts 2
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| 1:58:44 AM PST - Wed, Dec 7th 2011 |
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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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