Charge Models# 电荷模型

Minimal Basis Iterative Stockholder (MBIS)#
最小基迭代股东（MBIS）

The Minimal Basis Iterative Stockholder (MBIS) [Ayers2016] method is a variant of the Hirshfeld method. The idea behind this approach is to expand the pro-atomic density in a minimal set of atom-centered s-type Slater functions. MBIS is used in various applications like Force-Field parameterization or rescaling atomic polarizabilities.
最小基集迭代股东（MBIS）[Ayers2016]方法是 Hirshfeld 方法的一种变体。该方法的核心思想是将原子密度在最小的一组原子中心 s 型 Slater 函数中展开。MBIS 被广泛应用于力场参数化或原子极化率的重标定等应用中。

MBIS charges can easily be requested by the simple input keyword MBIS:
MBIS 费用可以通过简单输入关键词 MBIS 轻松请求：

!wB97X-V DEF2-TZVP MBIS

Within ORCA its also possible to compute atomic dipole-, quadrupole-, and octupolemoments within the MBIS scheme. These can be printed via the extended output option:
在 ORCA 中，还可以通过 MBIS 方案计算原子的偶极矩、四极矩和八极矩。这些可以通过扩展输出选项进行打印：

%method
MBIS_LARGEPRINT TRUE  # default = FALSE 
end

There are various further options to use with MBIS that can be found in the ORCA manual.
在 ORCA 手册中可以找到与 MBIS 结合使用的各种进一步选项。

Example: 5,6-diaminobenzene-2,3-dicarbonitrile#
示例：5,6-二氨基苯-2,3-二腈

In this example, we will compute MBIS properties for 5,6-diaminobenzene-2,3-dicarbonitrile. This molecules has, for a neutral compound, a high experimental dipole moment of 10.5±0.2 Debye [Müllen2016].
在此示例中，我们将计算 5,6-二氨基苯-2,3-二腈的 MBIS 性质。对于中性化合物而言，该分子具有较高的实验偶极矩，为 10.5±0.2 德拜[Müllen2016]。

../_images/mbis-example-2.png — Figure: Molecular structure of 5,6-diaminobenzene-2,3-dicarbonitrile.
图：5,6-二氨基苯-2,3-二腈的分子结构。#

To obtain the MBIS charges and atomic multipoles we can employ the following input:
为了获取 MBIS 电荷和原子多极矩，我们可以使用以下输入：

!wB97X-V DEF2-TZVP MBIS

%method
MBIS_LARGEPRINT TRUE  # default = FALSE
end

We can now find the MBIS charges in the output file basename.out:
我们现在可以在输出文件 basename.out 中找到 MBIS 费用：

------------------
MBIS ANALYSIS
------------------

Convergence threshold (charges)      ...        1.000e-06
Number of iterations                 ...        75

Total integrated alpha density       ...     40.999976141
Total integrated beta density        ...     40.999976141   

  ATOM     CHARGE    POPULATION     SPIN    
   0 N   -0.843167    7.843167    0.000000
   1 C    0.263784    5.736216    0.000000
   2 C    0.263771    5.736229    0.000000
   3 N   -0.843075    7.843075    0.000000
   4 C   -0.257113    6.257113    0.000000
   5 H    0.386416    0.613584    0.000000
   6 C   -0.027776    6.027776    0.000000
   7 C    0.356361    5.643639    0.000000
   8 C   -0.027781    6.027781    0.000000
   9 C    0.356301    5.643699    0.000000
  10 C   -0.257197    6.257197    0.000000
  11 H    0.386399    0.613601    0.000000
  12 H    0.384289    0.615711    0.000000
  13 N   -0.433371    7.433371    0.000000
  14 N   -0.433382    7.433382    0.000000
  15 H    0.384313    0.615687    0.000000
  16 H    0.170610    0.829390    0.000000
  17 H    0.170665    0.829335    0.000000

  TOTAL   0.000048   81.999952    0.000000

The charges mapped to to respective atoms are:
映射到各个原子的电荷为：

../_images/mbis-example-2-charges.png — Figure: MBIS charges mapped to the atoms in 5,6-diaminobenzene-2,3-dicarbonitrile.
图：MBIS 电荷映射到 5,6-二氨基苯-2,3-二腈中的原子。#

As we requested the large printout we also find the atomic dipole-
正如我们请求的大幅打印，我们也发现了原子偶极子——

 MBIS ATOMIC DIPOLE MOMENT (A.U.):
  ATOM           X             Y             Z
   0 N      -0.038063     -0.015085     -0.103028
[...]

quadrupole-, and 四极-，以及

 MBIS ATOMIC QUADRUPOLE MOMENT (A.U.):
  ATOM          XX            YY            ZZ            XY            XZ            YZ
   0 N      -5.193045     -5.361150     -5.246319     -0.051568      0.008765      0.095347
[...]

octupole moments 八极矩

 MBIS ATOMIC OCTUPOLE MOMENT (A.U.):
  ATOM          XXX           YYY           ZZZ           XXY           XXZ           XYY           XYZ           XZZ           YYZ           YZZ
   0 N      -0.327968      0.057298     -0.069317     -0.055180     -0.039158     -0.006877      0.012999      0.314176     -0.394271     -0.035321
[...]

Note 注释

Note that there are various other charge models available within ORCA including Mulliken, Hirshfeld, and more.
请注意，ORCA 中还提供了多种其他电荷模型，包括 Mulliken、Hirshfeld 等。

Charge Models# 电荷模型

Minimal Basis Iterative Stockholder (MBIS)#最小基迭代股东（MBIS）

Example: 5,6-diaminobenzene-2,3-dicarbonitrile#示例：5,6-二氨基苯-2,3-二腈

Structures# 结构

Minimal Basis Iterative Stockholder (MBIS)#
最小基迭代股东（MBIS）

Example: 5,6-diaminobenzene-2,3-dicarbonitrile#
示例：5,6-二氨基苯-2,3-二腈