[Wien] Help: about EFG and difference density
Long-Hua Li
foursea at 163.com
Wed Nov 5 04:22:50 CET 2008
Dear wien2kers,
1. why the data I obtained is not consistent with the defination: |Vzz|>|Vyy|>|Vxx|?
2. After the scf we can get clmval, and we can get the atomic density run x lastart -sigma, So the difference density should be considered to subtract the sigma from clmval? But I got a blank picture, why?? the value in *.rho, :rho1 is not zero.
Best regards
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Long-Hua Li
2008-11-05
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