Sorry for a late reply.
Qatom of boron is 3.826,is it wrong?
There is nothing wrong here. You should not get integer charges if this
is what disturbs you.
The algorithm of division of charge density into basins belonging to
different atoms can vary. Mulliken is based on counting the
Dear Oleksandr Voznyy:
Can I ask you a question ?,When I have set WriteMullikenPop 1
and MullikenInSCF T in my computation job,I get the Qatom of
boron is 3.826,is it wrong?the system is graphene nanoribbon,I set DZP basis
set .I am looking forward to your reply,thank you
Dear all users:
I have got the DRHO file by taking account into spin polarize,and I
have got the picture of DRHO by using XCRYSDEN(spin 1;spin -1),can you tell
me what is the real meaning of DRHO?can I think for one spin density minus
another spin density?please give me some advices.thank
DRHO= RHO_system - sum_RHO_free_atoms
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