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标题: GetVDW: no radius for atom X atomic number X [打印本页]

作者
Author: lucky2020 时间: 2020-6-21 18:04
标题: GetVDW: no radius for atom X atomic number X
新手求助，之前已在论坛学习添加vdw半径，仍然报错，自己没有找到原因，恳请解答软件使用Gaussian 09
以下为输入文件和报错

%chk=D:\new\beta-Maltose\beta-Maltose+K1.chk
# opt freq b3lyp/6-31g(d,p) pop=(mk,dipole,ReadRadii)

beta-Maltose+K1

1 1
O                -0.12470000 -0.37840000 -0.39190000
O                -1.67850000 0.30570000 1.26280000
O                3.13000000 1.29640000 -0.26520000
O                1.50260000 -2.19440000 1.16030000
O                -1.38470000 -2.88110000 -0.54390000
O                -4.14140000 -2.12280000 -0.99270000
O                -4.47590000 0.72820000 -1.10040000
O                4.29650000 -2.13090000 0.22700000
O                5.30020000 0.51070000 0.07650000
O                1.68210000 3.28780000 -1.48750000
O                -2.06400000 2.98500000 1.61680000
C                1.16070000 -0.05930000 0.13440000
C                2.02460000 -1.32040000 0.15840000
C                -1.01830000 -0.79700000 0.63800000
C                1.80680000 1.02530000 -0.73100000
C                -2.04020000 -1.82400000 0.14750000
C                -3.08250000 -1.18850000 -0.77060000
C                -3.67620000 0.06470000 -0.12430000
C                3.48120000 -0.98740000 0.48190000
C                -2.57300000 1.00120000 0.38680000
C                3.99230000 0.16700000 -0.38010000
C                1.02290000 2.33270000 -0.67630000
C                -3.14050000 2.17950000 1.17350000
H                1.06600000 0.33230000 1.15840000
H                1.94690000 -1.85810000 -0.79460000
H                -0.47630000 -1.28610000 1.44830000
H                1.86370000 0.70660000 -1.78070000
H                -2.55640000 -2.26850000 1.00740000
H                -2.65010000 -0.96340000 -1.75340000
H                -4.33470000 -0.22550000 0.70460000
H                -2.00090000 1.40570000 -0.45590000
H                3.57530000 -0.75720000 1.55060000
H                4.08930000 -0.12200000 -1.43300000
H                0.97300000 2.73220000 0.34190000
H                0.00860000 2.21080000 -1.06070000
H                -3.69170000 1.84220000 2.05740000
H                -3.80360000 2.79360000 0.55750000
H                2.07260000 -2.98200000 1.18350000
H                -0.87880000 -2.48790000 -1.27560000
H                -4.72190000 -1.75310000 -1.67900000
H                -5.24550000 0.16440000 -1.28600000
H                5.21430000 -1.88730000 0.43630000
H                5.31430000 0.44990000 1.04620000
H                2.58590000 3.39160000 -1.14410000
H                -1.47580000 2.42360000 2.15040000
K                0.76241943 1.24798224 4.56172640

K 2.75

报错

Merz-Kollman atomic radii used.
Read replacement radii for each type of atom:
Atom Element Radius
1    8 1.40
2    8 1.40
3    8 1.40
4    8 1.40
5    8 1.40
6    8 1.40
7    8 1.40
8    8 1.40
9    8 1.40
10    8 1.40
11    8 1.40
12    6 1.50
13    6 1.50
14    6 1.50
15    6 1.50
16    6 1.50
17    6 1.50
18    6 1.50
19    6 1.50
20    6 1.50
21    6 1.50
22    6 1.50
23    6 1.50
24    1 1.20
25    1 1.20
26    1 1.20
27    1 1.20
28    1 1.20
29    1 1.20
30    1 1.20
31    1 1.20
32    1 1.20
33    1 1.20
34    1 1.20
35    1 1.20
36    1 1.20
37    1 1.20
38    1 1.20
39    1 1.20
40    1 1.20
41    1 1.20
42    1 1.20
43    1 1.20
44    1 1.20
45    1 1.20
46 19 0.00
GetVDW:  no radius for atom  46 atomic number  19.
Error termination via Lnk1e in D:\G09W\l602.exe at Sat Jun 20 04:23:34 2020.
Job cpu time:    0 days  7 hours 24 minutes  8.0 seconds.
File lengths (MBytes):  RWF= 137 Int=    0 D2E=    0 Chk=    16 Scr=    1

作者
Author: sobereva 时间: 2020-6-21 19:12
用Multiwfn计算CHELPG电荷，提示缺半径时直接用屏幕上推荐的半径就完了。

把波函数文件（fch/wfn/wfx/molden/mwfn等）文件载入Multiwfn，依次输入
7
12
1
即可开始CHELPG电荷的计算。如果遇到CHELPG原文没有定义半径的元素，直接按回车用Multiwfn推荐的半径

不了解Multiwfn的话看
Multiwfn FAQ
http://sobereva.com/452

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