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]。
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:
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。
Structures# 结构
5,6-diaminobenzene-2,3-dicarbonitrile
5,6-二氨基苯-2,3-二腈
18
N 1.34721241437119 -0.19875204578868 2.39728170838216
C 0.70867203692614 -0.08409568583235 1.17165794089898
C -0.69557523765992 -0.03503410755084 1.15547373801566
N -1.36695245837416 -0.05357620226644 2.36862799274125
C -1.35463448913564 0.08033827321651 -0.05146262039998
H 2.34810629260485 -0.10903909384438 2.36022439042418
C -0.65492341506459 0.11650354440257 -1.24923904175946
C -1.38024608777480 0.22912849642218 -2.47568708881038
C 0.73267914111713 0.02684352514116 -1.23535246715296
C 1.49072510922012 0.04700848828691 -2.44697511349353
C 1.40013842906872 -0.06847776855218 -0.02246437719730
H -2.36630779122682 -0.13781135092574 2.29511415417341
H 0.95194597461754 0.38337577789381 3.11975943676764
N -1.98904585311221 0.31503849289177 -3.44573900381660
N 2.12487320894712 0.06661771348260 -3.40431289691542
H -0.98996937874613 -0.71100834890760 3.03401439822709
H -2.43381979990049 0.12883159310508 -0.07188432898727
H 2.47966190412196 -0.11602130117439 -0.01964682109748