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标题:
使用gauss+multiwfn计算简缩福井函数f-f+f均为，求大神指教
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作者Author:
poseidonok
时间:
2019-7-24 20:27
标题:
使用gauss+multiwfn计算简缩福井函数f-f+f均为，求大神指教
本人guass小白新生, 使用gauss+multiwfn计算简缩福井函数，wfn文件是由gauss产生，福井函数是由multiwfn计算得到(手册4.7.3方法),但得到的f-f+f0均为负，不知道哪里算错了，数据还能不能？求教!
相关wfn数据文件上传如下
作者Author:
poseidonok
时间:
2019-7-24 20:33
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 ) -0.0710 -0.0575 -0.1148 -0.0438 -0.0135 -0.0286 0.0303
2(C ) 0.1025 0.1220 0.0338 -0.0687 -0.0195 -0.0441 0.0492
3(C ) -0.0374 0.0219 -0.0578 -0.0204 -0.0594 -0.0399 -0.0390
4(C ) 0.0463 0.0728 0.0251 -0.0212 -0.0265 -0.0238 -0.0053
5(C ) 0.0541 0.0699 -0.0671 -0.1212 -0.0158 -0.0685 0.1054
6(H ) 0.0524 0.0711 0.0230 -0.0294 -0.0188 -0.0241 0.0106
7(C ) -0.0499 -0.0199 -0.1152 -0.0653 -0.0299 -0.0476 0.0354
8(C ) -0.0689 -0.0262 -0.1283 -0.0593 -0.0428 -0.0511 0.0166
9(H ) 0.0566 0.0646 0.0180 -0.0386 -0.0080 -0.0233 0.0307
10(C ) 0.0447 0.0746 0.0015 -0.0432 -0.0300 -0.0366 0.0132
11(C ) 0.0830 0.1315 0.0346 -0.0484 -0.0485 -0.0485 -0.0000
12(H ) 0.0473 0.0652 0.0243 -0.0230 -0.0179 -0.0205 0.0051
13(C ) 0.1963 0.2033 0.1685 -0.0278 -0.0070 -0.0174 0.0208
14(O ) -0.3284 -0.3163 -0.3643 -0.0359 -0.0121 -0.0240 0.0239
15(O ) -0.1816 -0.1762 -0.2019 -0.0203 -0.0054 -0.0128 0.0149
16(H ) 0.1915 0.1960 0.1773 -0.0142 -0.0045 -0.0094 0.0097
17(O ) -0.3442 -0.2952 -0.4289 -0.0846 -0.0490 -0.0668 0.0356
18(N ) 0.0132 0.0221 -0.0312 -0.0444 -0.0089 -0.0266 0.0355
19(C ) 0.0247 0.0285 0.0136 -0.0111 -0.0038 -0.0075 0.0073
20(C ) -0.0721 -0.0689 -0.0789 -0.0068 -0.0032 -0.0050 0.0036
21(H ) 0.0517 0.0567 0.0352 -0.0166 -0.0050 -0.0108 0.0116
22(H ) 0.0516 0.0566 0.0351 -0.0165 -0.0050 -0.0107 0.0115
23(H ) 0.0533 0.0572 0.0424 -0.0109 -0.0039 -0.0074 0.0070
24(H ) 0.0451 0.0479 0.0379 -0.0072 -0.0028 -0.0050 0.0044
25(H ) 0.0450 0.0478 0.0378 -0.0072 -0.0028 -0.0050 0.0044
26(F ) -0.1005 -0.0671 -0.1285 -0.0281 -0.0334 -0.0307 -0.0053
27(C ) -0.0116 0.0079 -0.0149 -0.0033 -0.0195 -0.0114 -0.0162
28(H ) 0.0313 0.0510 0.0279 -0.0033 -0.0197 -0.0115 -0.0164
29(H ) 0.0414 0.0631 0.0367 -0.0047 -0.0217 -0.0132 -0.0170
30(C ) -0.0064 0.0211 -0.0114 -0.0049 -0.0276 -0.0163 -0.0227
31(H ) 0.0433 0.0658 0.0375 -0.0058 -0.0225 -0.0142 -0.0167
32(H ) 0.0285 0.0701 0.0200 -0.0085 -0.0416 -0.0250 -0.0331
33(C ) -0.0104 0.0108 -0.0142 -0.0038 -0.0212 -0.0125 -0.0174
34(H ) 0.0315 0.0515 0.0279 -0.0036 -0.0200 -0.0118 -0.0164
35(H ) 0.0415 0.0644 0.0365 -0.0050 -0.0230 -0.0140 -0.0180
36(C ) -0.0105 0.0181 -0.0168 -0.0063 -0.0286 -0.0174 -0.0222
37(H ) 0.0263 0.0693 0.0169 -0.0094 -0.0430 -0.0262 -0.0336
38(H ) 0.0357 0.0557 0.0310 -0.0047 -0.0200 -0.0124 -0.0153
39(N ) -0.1787 -0.1163 -0.1822 -0.0035 -0.0625 -0.0330 -0.0590
40(H ) 0.1058 0.1297 0.1031 -0.0027 -0.0239 -0.0133 -0.0213
41(N ) -0.0729 0.0552 -0.0893 -0.0163 -0.1281 -0.0722 -0.1118
Condensed local electrophilicity/nucleophilicity index (e*eV)
Atom Electrophilicity Nucleophilicity
1(C ) -0.01981 -0.14931
2(C ) -0.02861 -0.23440
3(C ) -0.08709 -0.06946
4(C ) -0.03888 -0.07228
5(C ) -0.02317 -0.41330
6(H ) -0.02756 -0.10013
7(C ) -0.04388 -0.22281
8(C ) -0.06271 -0.20241
9(H ) -0.01166 -0.13179
10(C ) -0.04393 -0.14717
11(C ) -0.07108 -0.16521
12(H ) -0.02632 -0.07852
13(C ) -0.01030 -0.09480
14(O ) -0.01773 -0.12259
15(O ) -0.00791 -0.06909
16(H ) -0.00662 -0.04857
17(O ) -0.07187 -0.28869
18(N ) -0.01302 -0.15147
19(C ) -0.00557 -0.03788
20(C ) -0.00473 -0.02332
21(H ) -0.00727 -0.05652
22(H ) -0.00731 -0.05617
23(H ) -0.00567 -0.03720
24(H ) -0.00409 -0.02452
25(H ) -0.00407 -0.02459
26(F ) -0.04896 -0.09574
27(C ) -0.02859 -0.01130
28(H ) -0.02893 -0.01136
29(H ) -0.03177 -0.01595
30(C ) -0.04046 -0.01684
31(H ) -0.03301 -0.01991
32(H ) -0.06101 -0.02883
33(C ) -0.03108 -0.01289
34(H ) -0.02933 -0.01216
35(H ) -0.03370 -0.01704
36(C ) -0.04188 -0.02152
37(H ) -0.06307 -0.03215
38(H ) -0.02937 -0.01607
39(N ) -0.09161 -0.01182
40(H ) -0.03510 -0.00915
41(N ) -0.18795 -0.05574
Condensed local softnesses (Hartree*e) and relative electrophilicity/nucleophilicity (dimensionless)
Atom s- s+ s0 s+/s- s-/s+
1(C ) -0.2822 -0.0870 -0.1846 0.3085 3.2417
2(C ) -0.4430 -0.1257 -0.2844 0.2838 3.5233
3(C ) -0.1313 -0.3828 -0.2570 2.9157 0.3430
4(C ) -0.1366 -0.1709 -0.1537 1.2509 0.7994
5(C ) -0.7811 -0.1018 -0.4415 0.1304 7.6708
6(H ) -0.1892 -0.1211 -0.1552 0.6400 1.5625
7(C ) -0.4211 -0.1928 -0.3070 0.4580 2.1836
8(C ) -0.3826 -0.2756 -0.3291 0.7204 1.3880
9(H ) -0.2491 -0.0513 -0.1502 0.2058 4.8598
10(C ) -0.2782 -0.1931 -0.2356 0.6941 1.4407
11(C ) -0.3122 -0.3124 -0.3123 1.0005 0.9995
12(H ) -0.1484 -0.1157 -0.1320 0.7796 1.2827
13(C ) -0.1792 -0.0453 -0.1122 0.2526 3.9593
14(O ) -0.2317 -0.0779 -0.1548 0.3363 2.9737
15(O ) -0.1306 -0.0348 -0.0827 0.2662 3.7567
16(H ) -0.0918 -0.0291 -0.0604 0.3167 3.1572
17(O ) -0.5456 -0.3159 -0.4308 0.5789 1.7273
18(N ) -0.2863 -0.0572 -0.1718 0.1999 5.0025
19(C ) -0.0716 -0.0245 -0.0480 0.3420 2.9242
20(C ) -0.0441 -0.0208 -0.0324 0.4715 2.1211
21(H ) -0.1068 -0.0320 -0.0694 0.2992 3.3428
22(H ) -0.1062 -0.0321 -0.0691 0.3025 3.3054
23(H ) -0.0703 -0.0249 -0.0476 0.3547 2.8196
24(H ) -0.0463 -0.0180 -0.0322 0.3882 2.5757
25(H ) -0.0465 -0.0179 -0.0322 0.3853 2.5957
26(F ) -0.1810 -0.2152 -0.1981 1.1893 0.8408
27(C ) -0.0214 -0.1257 -0.0735 5.8817 0.1700
28(H ) -0.0215 -0.1272 -0.0743 5.9232 0.1688
29(H ) -0.0301 -0.1396 -0.0849 4.6335 0.2158
30(C ) -0.0318 -0.1778 -0.1048 5.5888 0.1789
31(H ) -0.0376 -0.1451 -0.0914 3.8549 0.2594
32(H ) -0.0545 -0.2682 -0.1613 4.9208 0.2032
33(C ) -0.0244 -0.1366 -0.0805 5.6064 0.1784
34(H ) -0.0230 -0.1289 -0.0759 5.6078 0.1783
35(H ) -0.0322 -0.1481 -0.0902 4.5981 0.2175
36(C ) -0.0407 -0.1841 -0.1124 4.5252 0.2210
37(H ) -0.0608 -0.2772 -0.1690 4.5622 0.2192
38(H ) -0.0304 -0.1291 -0.0797 4.2487 0.2354
39(N ) -0.0223 -0.4026 -0.2125 18.0166 0.0555
40(H ) -0.0173 -0.1543 -0.0858 8.9203 0.1121
41(N ) -0.1053 -0.8261 -0.4657 7.8414 0.1275
E(N): -1110.335992 Hartree
E(N+1): -1110.129110 Hartree
E(N-1): -1110.387743 Hartree
E_HOMO(N): -0.209856 Hartree, -5.7105 eV
E_HOMO(N+1): -0.242501 Hartree, -6.5988 eV
E_HOMO(N-1): -0.054754 Hartree, -1.4899 eV
Vertical IP: -0.051751 Hartree, -1.4082 eV
Vertical EA: -0.206882 Hartree, -5.6295 eV
Mulliken electronegativity: -0.129316 Hartree, -3.5189 eV
Chemical potential: 0.129316 Hartree, 3.5189 eV
Hardness (=fundamental gap): 0.155131 Hartree, 4.2213 eV
Softness: 6.446173 Hartree^-1, 0.2369 eV^-1
Electrophilicity index: 0.053899 Hartree, 1.4667 eV
Nucleophilicity index: 0.125342 Hartree, 3.4107 eV
作者Author:
sobereva
时间:
2019-7-24 22:21
你把N+1.wfn和N-1.wfn搞反了
作者Author:
poseidonok
时间:
2019-7-25 09:15
sobereva 发表于 2019-7-24 22:21
你把N+1.wfn和N-1.wfn搞反了
谢谢sob老师,确实是我弄反了....
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