From NWChem
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| 11:14:44 PM PDT - Sun, Jun 5th 2011 |
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Progress on GaAs
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Hi Bert and Niri,
thanks for your quick replays. I reply to each below in detail. Additionally, do you know any way in NWChem to access 1) the band occupation numbers (ie, to change them at will) and 2) to calculate dipole transition moments (ie, <km|x,y,z|k'n> or momentum operator transitions)? Even to have the wave functions numerically could help by doing the dipole elements with quadrature (though not so accurately).
For Bert:
I went to 2 Angstr for the bond length. I tried some aug-cc-pvdz. Not much success. Could you suggest a suitable basis set for GaAs? At this point, I would be happy to see a converged calculation (ground state energy) at a given bond length (say 2 Angstrom).
For Niri:
A molecular calculation is wanted. As you can see above, I am missing some good basis set for GaAs. Basically, i would like to see a converged energy calculation at fixed bond length.
Thank you!
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