musterants 发表于 2020-7-27 09:49 完整看屏幕上的提示，单位都写明了。Multiwfn在屏幕上的提示总是尽力做到没法更详细、更明白 
你如果没加电场，此时的结果就对应于permanent quadrupole moment 另外，对于算整体的多极矩，建议用主功能300的子功能5，速度比用主功能15的主功能2明显更快，精度还更高 |
sobereva 发表于 2020-7-26 16:21 Sob 老师， Multiwfn输出的quadrupole是单位是Debye？还有就是这个Traceless是他文献中的permanent quadrupole moment? 多谢。 |
|
明显差异很大啊，看我高亮的地方 C6H6 Note: The word "Molecular" in this context corresponds to the entire current system ***** Molecular dipole and multipole moments ***** Total number of electrons: 42.000171 Net charge: -0.000171 Molecular dipole moment (a.u.): -0.000000 0.000000 -0.000000 Molecular dipole moment (Debye): -0.000000 0.000000 -0.000000 Magnitude of molecular dipole moment (a.u.&Debye): 0.000000 0.000000 Molecular quadrupole moments (Standard Cartesian form): XX= -23.1438 XY= 0.0000 XZ= 0.0000 YX= 0.0000 YY= -23.1433 YZ= -0.0000 ZX= 0.0000 ZY= -0.0000 ZZ= -30.0013 Molecular quadrupole moments (Traceless Cartesian form): XX= 3.4285 XY= 0.0000 XZ= 0.0000 YX= 0.0000 YY= 3.4292 YZ= -0.0000 ZX= 0.0000 ZY= -0.0000 ZZ= -6.8577 Magnitude of the traceless quadrupole moment tensor: 6.857737 C6F6 Note: The word "Molecular" in this context corresponds to the entire current system ***** Molecular dipole and multipole moments ***** Total number of electrons: 90.000093 Net charge: -0.000093 Molecular dipole moment (a.u.): 0.000000 0.000000 0.000000 Molecular dipole moment (Debye): 0.000000 0.000000 0.000000 Magnitude of molecular dipole moment (a.u.&Debye): 0.000000 0.000000 Molecular quadrupole moments (Standard Cartesian form): XX= -51.2022 XY= -0.0000 XZ= -0.0000 YX= -0.0000 YY= -51.2012 YZ= 0.0000 ZX= -0.0000 ZY= 0.0000 ZZ= -44.8655 Molecular quadrupole moments (Traceless Cartesian form): XX= -3.1689 XY= -0.0000 XZ= -0.0000 YX= -0.0000 YY= -3.1673 YZ= 0.0000 ZX= -0.0000 ZY= 0.0000 ZZ= 6.3362 Magnitude of the traceless quadrupole moment tensor: 6.336172 |
|
这个我用Multiwfn计算的结果 C6H6 Note: The word "Molecular" in this context corresponds to the entire current system ***** Molecular dipole and multipole moments ***** Total number of electrons: 42.000171 Net charge: -0.000171 Molecular dipole moment (a.u.): -0.000000 0.000000 -0.000000 Molecular dipole moment (Debye): -0.000000 0.000000 -0.000000 Magnitude of molecular dipole moment (a.u.&Debye): 0.000000 0.000000 Molecular quadrupole moments (Standard Cartesian form): XX= -23.1438 XY= 0.0000 XZ= 0.0000 YX= 0.0000 YY= -23.1433 YZ= -0.0000 ZX= 0.0000 ZY= -0.0000 ZZ= -30.0013 Molecular quadrupole moments (Traceless Cartesian form): XX= 3.4285 XY= 0.0000 XZ= 0.0000 YX= 0.0000 YY= 3.4292 YZ= -0.0000 ZX= 0.0000 ZY= -0.0000 ZZ= -6.8577 Magnitude of the traceless quadrupole moment tensor: 6.857737 C6F6 Note: The word "Molecular" in this context corresponds to the entire current system ***** Molecular dipole and multipole moments ***** Total number of electrons: 90.000093 Net charge: -0.000093 Molecular dipole moment (a.u.): 0.000000 0.000000 0.000000 Molecular dipole moment (Debye): 0.000000 0.000000 0.000000 Magnitude of molecular dipole moment (a.u.&Debye): 0.000000 0.000000 Molecular quadrupole moments (Standard Cartesian form): XX= -51.2022 XY= -0.0000 XZ= -0.0000 YX= -0.0000 YY= -51.2012 YZ= 0.0000 ZX= -0.0000 ZY= 0.0000 ZZ= -44.8655 Molecular quadrupole moments (Traceless Cartesian form): XX= -3.1689 XY= -0.0000 XZ= -0.0000 YX= -0.0000 YY= -3.1673 YZ= 0.0000 ZX= -0.0000 ZY= 0.0000 ZZ= 6.3362 Magnitude of the traceless quadrupole moment tensor: 6.336172 |
手机版 Mobile version|北京科音自然科学研究中心 Beijing Kein Research Center for Natural Sciences|京公网安备 11010502035419号|计算化学公社 — 北京科音旗下高水平计算化学交流论坛 ( 京ICP备14038949号-1 )|网站地图
GMT+8, 2026-2-19 22:17 , Processed in 1.046762 second(s), 25 queries , Gzip On.
组图打开中，请稍候......
收藏 Add to favorites