adf:bondoder2019
如何计算键级
关键词：键级，Mayer键级
本教程针对AMS2019.3及之前的版本，AMS2020以后的版本请参考链接：计算MAYER键级、G-J键级、N-M键级
1，任务类型选择single point计算，参数参考“ADF参数设置详解”
2，ADFinput > Details > Userinput，在窗口中输入：
bondorder printall
默认显示大于0.2的键级，如果需要自定义阈值，例如0.0（所有原子之间的键级无论大小均列出）可以设置为：
bondorder printall tol=0.0
同时ADFinput > Details > Symmetry，将默认的Auto改为NOSYM。
3，计算完毕后，得到所有原子，两两之间的MAYER、G-J、N-M (1)、N-M (2)、N-M (3) (*)键级关系：
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DIST. [A] BOND-ORDERS
(THRESHOLD = 0.000 )
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MAYER G-J N-M (1) N-M (2) N-M (3) (*)
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C 1 - C 2 1.4005 1.2389 1.4344 1.4936 1.4415 1.5643
C 1 - C 3 2.4257 -0.0243 0.0085 0.0089 -0.0294 0.0093
C 1 - C 4 2.8009 0.0719 0.1189 0.1238 0.0845 0.1297
C 1 - C 5 2.4257 -0.0243 0.0086 0.0089 -0.0294 0.0093
C 1 - C 6 1.4005 1.2389 1.4344 1.4936 1.4415 1.5643
C 1 - H 7 2.1458 -0.0258 0.0059 0.0063 0.0444 0.0058
C 1 - H 8 3.3947 0.0047 0.0150 0.0159 0.0537 0.0147
C 1 - H 9 3.8709 0.0014 0.0015 0.0016 0.0398 0.0015
C 1 - H 10 3.3947 0.0047 0.0150 0.0159 0.0537 0.0147
C 1 - H 11 2.1458 -0.0258 0.0059 0.0063 0.0444 0.0058
C 1 - H 12 1.0800 1.0374 0.9198 0.9718 0.9873 0.9024
C 2 - C 3 1.4005 1.2387 1.4338 1.4937 1.4408 1.5649
C 2 - C 4 2.4257 -0.0245 0.0085 0.0089 -0.0300 0.0093
C 2 - C 5 2.8009 0.0717 0.1190 0.1239 0.0839 0.1298
C 2 - C 6 2.4257 -0.0244 0.0085 0.0089 -0.0301 0.0093
C 2 - H 7 1.0700 1.0392 0.9189 0.9724 0.9883 0.9019
C 2 - H 8 2.1458 -0.0258 0.0060 0.0063 0.0450 0.0059
C 2 - H 9 3.3947 0.0047 0.0150 0.0159 0.0543 0.0147
C 2 - H 10 3.8709 0.0014 0.0015 0.0016 0.0404 0.0015
C 2 - H 11 3.3947 0.0046 0.0150 0.0159 0.0543 0.0147
C 2 - H 12 2.1541 -0.0258 0.0059 0.0062 0.0444 0.0058
C 3 - C 4 1.4005 1.2392 1.4341 1.4939 1.4411 1.5652
C 3 - C 5 2.4257 -0.0244 0.0085 0.0089 -0.0300 0.0093
C 3 - C 6 2.8009 0.0717 0.1190 0.1239 0.0839 0.1298
C 3 - H 7 2.1458 -0.0259 0.0060 0.0063 0.0450 0.0059
C 3 - H 8 1.0700 1.0397 0.9190 0.9724 0.9883 0.9020
………………………………
N-M(i)指Nalewajski-Mrozek键级的不同版本，G-J指Gopinathan-Jug键级。
N-M键级的定义，参考文献：
- R.F. Nalewajski, J. Mrozek and A. Michalak, Two-electron valence indices from the Kohn-Sham orbitals, International Journal of Quantum Chemistry 61, 589 (1997)
- M. Mitoraj, A. Michalak and T. Ziegler, A Combined Charge and Energy Decomposition Scheme for Bond Analysis, Journal of Chemical Theory and Computation 5, 962 (2009)
- R.F. Nalewajski and J. Mrozek, Modified valence indices from the two-particle density matrix, International Journal of Quantum Chemistry 51, 187 (1994)
- R.F. Nalewajski, J. Mrozek and A. Michalak, Exploring Bonding Patterns of Molecular Systems Using Quantum Mechanical Bond Multiplicities, Polish Journal of Chemistry 72, 1779 (1998)
- R.F. Nalewajski, J. Mrozek and G. Mazur, Quantum chemical valence indices from the one-determinantal difference approach, Canadian Journal of Chemistry 74, 1121 (1996)
G-J键级的定义，参考文献：
- M.S. Gopinathan and K. Jug, Valency. I. A quantum chemical definition and properties, Theoretica Chimica Acta 1983 63, 497 (1983)
Mayer键级的定义，参考文献：
- I. Mayer, Charge, bond order and valence in the ab inition SCF theory, Chemical Physics Letters 97, 270 (1983)
adf/bondoder2019.txt · 最后更改: 2022/10/31 19:11 由 liu.jun