[DFTB-Plus-User] as2s3 optimization
veerpal kaur dhiman
v.veerpal.h at gmail.com
Thu Feb 26 12:47:43 CET 2015
Dear Sir ,
Still i am unsuccessful to complete the optimization of As2S3. and i
am getting confused about taking shells for maximum angular momentum.
Because in the example of GaAs given in the dftb+ manual there is
written "p" for max angular momentum of As, but as you told by seeing
from the slater koster files i should take "d"..
Please give any sugessions.
Thank You
Veerpal
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