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最近看了sob老师的计算出概念密度泛函理论中定义的各种量的这篇帖子，我有几个疑问http://sobereva.com/484 1.为什么f+/f-与手动计算的数值正负号是相反的呢？例如，根据公式f-=q（N）-q（N-1）=-0.1439，但表中给出的f-=0.1439
2.如果我需要其他水平下的TCE的HOMO能量，可以在Multiwfn中直接定义后输出我需要的亲核指数嘛？还是说只能够手动计算呢？
谢谢大家！
Note: the E(HOMO) of TCE used for evaluating nucleophilicity index is the value evaluated at B3LYP/6-31G* level
Hirshfeld charges, condensed Fukui functions and condensed dual descriptors
Units used below are "e" (elementary charge)
Atom q(N) q(N+1) q(N-1) f- f+ f0 CDD
1(C ) -0.0587 -0.1185 0.0852 0.1439 0.0598 0.1018 -0.0841
2(C ) -0.0390 -0.1674 0.0268 0.0658 0.1284 0.0971 0.0626
3(C ) -0.0597 -0.1873 0.0319 0.0916 0.1276 0.1096 0.0360
4(C ) 0.0737 0.0216 0.1739 0.1001 0.0522 0.0762 -0.0480
5(C ) -0.0731 -0.1956 0.0090 0.0821 0.1225 0.1023 0.0404
6(C ) -0.0415 -0.1730 0.0336 0.0751 0.1315 0.1033 0.0563
7(H ) 0.0417 -0.0048 0.0993 0.0576 0.0464 0.0520 -0.0112
8(H ) 0.0450 -0.0193 0.0904 0.0455 0.0642 0.0548 0.0187
9(H ) 0.0473 -0.0160 0.0953 0.0480 0.0633 0.0557 0.0153
10(H ) 0.0387 -0.0230 0.0854 0.0467 0.0617 0.0542 0.0150
11(H ) 0.0444 -0.0207 0.0914 0.0470 0.0651 0.0561 0.0181
12(O ) -0.1977 -0.2443 -0.0517 0.1460 0.0465 0.0963 -0.0995
13(H ) 0.1789 0.1482 0.2294 0.0505 0.0307 0.0406 -0.0197
Condensed local electrophilicity/nucleophilicity index (e*eV)
Atom Electrophilicity Nucleophilicity
1(C ) 0.02576 0.45535
2(C ) 0.05533 0.20827
3(C ) 0.05496 0.28982
4(C ) 0.02249 0.31688
5(C ) 0.05280 0.25977
6(C ) 0.05665 0.23773
7(H ) 0.02001 0.18234
8(H ) 0.02767 0.14394
9(H ) 0.02729 0.15195
10(H ) 0.02659 0.14779
11(H ) 0.02807 0.14875
12(O ) 0.02005 0.46203
13(H ) 0.01325 0.15965
Condensed local softnesses (Hartree*e) and relative electrophilicity/nucleophilicity (dimensionless)
Atom s- s+ s0 s+/s- s-/s+
1(C ) 0.3761 0.1562 0.2661 0.4154 2.4076
2(C ) 0.1720 0.3356 0.2538 1.9510 0.5126
3(C ) 0.2393 0.3333 0.2863 1.3926 0.7181
4(C ) 0.2617 0.1364 0.1990 0.5211 1.9190
5(C ) 0.2145 0.3202 0.2674 1.4925 0.6700
6(C ) 0.1963 0.3436 0.2700 1.7500 0.5714
7(H ) 0.1506 0.1213 0.1360 0.8057 1.2412
8(H ) 0.1189 0.1678 0.1433 1.4116 0.7084
9(H ) 0.1255 0.1655 0.1455 1.3187 0.7583
10(H ) 0.1221 0.1612 0.1416 1.3211 0.7570
11(H ) 0.1228 0.1702 0.1465 1.3858 0.7216
12(O ) 0.3816 0.1216 0.2516 0.3186 3.1384
13(H ) 0.1319 0.0804 0.1061 0.6094 1.6409
E(N): -307.464860 Hartree
E(N+1): -307.383614 Hartree
E(N-1): -307.163438 Hartree
E_HOMO(N): -0.218913 Hartree, -5.9569 eV
E_HOMO(N+1): 0.161297 Hartree, 4.3891 eV
E_HOMO(N-1): -0.464864 Hartree, -12.6496 eV
Vertical IP: 0.301421 Hartree, 8.2021 eV
Vertical EA: -0.081246 Hartree, -2.2108 eV
Mulliken electronegativity: 0.110088 Hartree, 2.9956 eV
Chemical potential: -0.110088 Hartree, -2.9956 eV
Hardness (=fundamental gap): 0.382667 Hartree, 10.4129 eV
Softness: 2.613235 Hartree^-1, 0.0960 eV^-1
Electrophilicity index: 0.015835 Hartree, 0.4309 eV
Nucleophilicity index: 0.116285 Hartree, 3.1643 eV
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发表于 Post on 2022-7-14 09:30:11
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