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Problem about Mulliken population analysis
Date: 2016/10/08 12:34
Name: duan   <>

I have done some caculation about gas adsorption on graphene surface,and I have tried to analysis the charge transfer between gas molecule

and graphene surface. But the result shows that electron transfer from graphene to gas molecule for some reductive gas,like CO,NH3,HCHO ,theoretically electron donor.I have tried different orbit basis,s2p2d1,s3p3d2,s3p3d2f1.And in the configuration is similar with the paper's.
I really need you suggestion, Thanks a lot!
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Re: Problem about Mulliken population analysis ( No.1 )
Date: 2016/10/08 11:06
Name: duan  <>

The input file are as follows:
Species.Number 3
H H7.0-s2p1 H_PBE13
C C7.0-s2p2d1 C_PBE13
O O7.0-s2p2d1 O_PBE13
# SCF or Electronic System

scf.SpinPolarization off # On|Off|NC
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 200 # default=150 (Ry)
scf.maxIter 600 # default=40
scf.EigenvalueSolver band # DC|GDC|Cluster|Band|Krylov
scf.Kgrid 4 4 1 # means n1 x n2 x n3
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Mixing.EveryPulay 1
scf.Init.Mixing.Weight 0.1 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.500 # default=0.40
scf.Mixing.History 20 # default=5
scf.Mixing.StartPulay 10 # default=6
scf.criterion 3.5e-7 # default=1.0e-6 (Hartree)

# 1D FFT

1DFFT.NumGridK 900 # default=900
1DFFT.NumGridR 900 # default=900
1DFFT.EnergyCutoff 3600.0 # default=3600 (Ry)

MD.Type RF # Nomd|Constant_Energy_MD|Opt # Constraint_Opt|DIIS2|Constraint_DIIS2
MD.Opt.DIIS.History 3 # default=3
MD.Opt.StartDIIS 5 # default=5
MD.maxIter 600 # default=1
MD.TimeStep 1.0 # default=0.5 (fs)
MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr)
Re: Problem about Mulliken population analysis ( No.2 )
Date: 2016/10/16 23:12
Name: T. Ozaki


I am wondering that the charge transfer is a subtle problem, since the graphene
is a semi-metal. It might be better to analyze the charge transfer using various methods
including Mulliken population and natural population analysis explained at



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