[交流] 【求助】关于TD-DFT模拟Uv-Vis光谱的问题 已有16人参与

Originally posted by 风雪江山乱 at 2010-06-22 10:55:10:

就是要这样的图 请问具体是怎么做出来的啊？

> zz
    wave      f
1  262.2 0.0000
2  140.4 0.0273
3  130.2 0.0555
4  125.3 0.1722
5  121.3 0.0005
6  120.9 0.1503
7  120.1 0.0000
8  105.6 0.0000
9  105.5 0.1040
10  98.5 0.0127
> z[,c(2,3)]
      wave            a
1   190.48 2.522337e-44
2   190.11 8.127531e-44
3   189.75 2.550363e-43
4   189.39 7.973388e-43
5   189.04 2.471890e-42
6   188.68 7.618860e-42
7   188.32 2.333863e-41
8   187.97 7.105424e-41
9   187.62 2.149998e-40
10  187.27 6.465577e-40
11  186.92 1.932419e-39
12  186.57 5.740095e-39
13  186.22 1.694576e-38
14  185.87 4.971955e-38
15  185.53 1.449832e-37
16  185.19 4.201768e-37
17  184.84 1.210238e-36
18  184.50 3.464445e-36
19  184.16 9.856454e-36
20  183.82 2.786968e-35
...................................
660  84.46 1.223506e-35
661  84.39 4.325589e-36
662  84.32 1.519877e-36
663  84.25 5.307574e-37
664  84.18 1.842077e-37
665  84.10 6.353948e-38
666  84.03 2.178230e-38
667  83.96 7.421436e-39
668  83.89 2.513023e-39
669  83.82 8.457243e-40
670  83.75 2.828689e-40
671  83.68 9.402993e-41
672  83.61 3.106539e-41
673  83.54 1.020005e-41
674  83.47 3.328084e-42
675  83.40 1.079000e-42
676  83.33 3.475220e-43
677  83.26 1.121039e-43
678  83.19 3.503246e-44
679  83.13 1.121039e-44
> png("zz.png")
> plot(z[,c(2,3)], xlim = c(90,150),type = "l", ylab = "", yaxt = "n")
> par(new=TRUE)
> plot(zz,xlim = c(90,150), ylim =c(0.0,0.22), type = "h", col = "gray", xlab = "", ylab = "f", xaxt = "n")
> points(zz, pch = 19, col = 2)
> dev.off()
windows
      2
>

Originally posted by abbott at 2010-06-20 23:17:29:
通讯作者是干嘛的?
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