ADF教程：如何计算临界点电子密度、密度梯度、能量密度、多种能量密度变化率,以及AIM电荷等

ADF教程：如何计算临界点电子密度、密度梯度、能量密度、多种能量密度变化率，以及AIM电荷等

ADF中包含AIM功能，可以给出电子密度的拓扑结构（电子密度、密度梯度、能量密度、多种能量密度变化率，以及AIM电荷等）。

参数设置

结果查看

在SCM Logo > Output：

Rho

T O P O L O G Y O F T H E E L E C T R O N D E N S I T Y (Rho)

Module written by Juan I. Rodriguez-Hernandez,

ESFM-Instituto Politecnico Nacional-Mexico.

Any questions/comments to: juan@esfm.ipn.mx and/or SCM technical support. This subroutine was vectorized, its efficientcy is reported in

Juan I. Rodriguez et. al., J. Comput. Chem. 34, 681(2013).

Additional CP properties added by L. Joubert and V. Tognetti,

University of Rouen, France.

THIS IS THE GEOMETRY IN THE CP SEARCH (ANGSTROM):

Atom X Y Z

180.0000000.000000 -0.689505

21 -0.7838370.000000 -1.243761

310.7838370.000000 -1.243761

TOTAL NUMBER OF CRITICAL POINTS: 5

NUMBER OF (3,-1) CRITICAL POINTS: 2

NUMBER OF (3,+1) CRITICAL POINTS: 0

NUMBER OF (3,+3) CRITICAL POINTS: 0

NUMBER OF (3,-3) CRITICAL POINTS: 3

Poincare-Hopf satisfied

--------------------------------------------------------

CP # 1

(RANK,SIGNATURE): (3,-3)

CP COORDINATES: 0.0000000.000000 -0.689505

VALUES OF SOME FUNCTIONS AT CPs (a.u.):

Rho = 0.3095877E+03

--------------------------------------------------------CP # 2

(RANK,SIGNATURE): (3,-3)

CP COORDINATES: -0.7838370.000000 -1.243761 VALUES OF SOME FUNCTIONS AT CPs (a.u.):

Rho = 0.4734920E+00

--------------------------------------------------------CP # 3

(RANK,SIGNATURE): (3,-3)

CP COORDINATES: 0.7838370.000000 -1.243761 VALUES OF SOME FUNCTIONS AT CPs (a.u.):

Rho = 0.4734911E+00

--------------------------------------------------------CP # 4

(RANK,SIGNATURE): (3,-1)

CP COORDINATES: -0.5973420.000000 -1.114696 EIGENVALUES OF HESSIAN MATRIX:

-0.1478617E+01 -0.1437285E+01 0.1434451E+01 EIGENVECTORS (ORTHONORMAL) OF HESSIAN MATRIX (COLUMNS):

-0.5721015E+00 -0.5095143E-14 0.8201828E+00 0.3376828E-14 0.1000000E+01 0.8567641E-14 0.8201828E+00 -0.7671177E-14 0.5721015E+00

HESSIAN MATRIX:

0.4810031E+00 0.2033756E-13 0.1366892E+01 -0.1437285E+01 0.1403294E-13

-0.5251693E+00 VALUES OF SOME FUNCTIONS AT CPs (a.u.):

Rho = 0.3287395E+00

|GRAD(Rho)| = 0.1794904E-13

GRAD(Rho)x = 0.1114231E-13

GRAD(Rho)y = -0.1034380E-13

GRAD(Rho)z = 0.9540589E-14

Laplacian = -0.1481451E+01

(-1/4)Del**2(Rho)) = 0.3703627E+00

Diamond = 0.6309743E+01

Metallicity = -0.7283594E+01

Ellipticity = 0.2875720E-01 INHOMOGENEITY PARAMETERS AT CPs (a.u.)

Delta_u = 0.1450178E+01

Delta_s = 0.1033036E+01

Delta_t = 0.1337742E+01

Inhom_s = 0.9680208E+00

Inhom_ex = 0.1072315E+01