| 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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