[Wien] EFG dependence on magnetic field

[Gavin Abo]

Yes

On 9/7/2015 1:55 AM, Muhammad Sajjad wrote:
> Dear Gavin
> Bundle of thanks for such a helping reply. Are the case.inorb and 
> case.indm files are ok now for B-ext applied at 32 degree angle with 
> x-axis?
>
>> ================== case.inorb ===================== 3 2 0 nmod, 
>> natorb, ipr PRATT 1.0 BROYD/PRATT, mixing 1 1 2 iatom nlorb, lorb
>> 2 1 2 iatom nlorb, lorb
>> 8. Bext 1. 0.62487 0. direction 
>> ============================================== ================== 
>> case.indm ===================== -9. Emin cutoff energy 2 number of 
>> atoms for which density matrix is calculated 1 1 2 index of 1st atom, 
>> number of L's, L1
>> 2 1 2 dtto for 2nd atom, repeat NATOM times
>> 0 0 r-index, (l,s)index ==============================================
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150907/25db60a2/attachment.html>