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xiaofen

铜虫 (小有名气)

应助: 0 (幼儿园)
金币: 143.3
帖子: 62
在线: 2.2小时
虫号: 732667
注册: 2009-03-27

[交流] 【求助】请大家帮忙解释一下这个基组？

Pd 0
S 3  1.00
   2.78700000       -1.61023930
   1.96500000       1.84898420
   0.624300000       0.603749200
S 4  1.00
   2.78700000       1.35407750
   1.96500000       -1.67808480
   0.624300000       -0.855938100
   0.149600000       1.02002990
S 1  1.00
   0.436000000E-01    1.00000000
P 3  1.00
   5.99900000       -0.103491000
   1.44300000       0.745695200
   0.526400000       0.365649400
P 2  1.00
   0.736800000       0.763285000E-01
   0.899000000E-01    0.974006500
P 1  1.00
   0.262000000E-01    1.00000000
D 3  1.00
   6.09100000       0.376146000E-01
   1.71900000       0.520047900
   0.605600000       0.570607100
D 1  1.00
   0.188300000       1.00000000

PD-ECP   3 28
f potential
5
0       598.33364440    -0.05631770
1       162.42982900    -20.12880360
2       51.57147710    -105.81979230
2       16.48882600    -42.57333450
2       5.82876560    -3.61650860
s-f potential
5
0       73.38063040       3.00036510
1       14.75504380    32.43500930
2       17.83502040    459.08303830
2       12.71114770    -868.06290290
2       9.32920630    514.47260980
p-f potential
5
0       55.66898770       4.95930990
1       64.23377710    21.17110290
2       17.62549520    605.05600920
2       11.90581550    -726.96418460
2       8.51008320    396.32748830
d-f potential
5
0       49.99947280       3.05087450
1       39.74775470    22.25065800
2       11.43213660    674.83576980
2       9.17900800 -1040.85540480
2       7.56244290    505.93751470
请问这各基组在网上怎么才能得到呢？3和28指的是什么呢？非常希望大家能够给与帮助！谢谢啦

[ Last edited by yjcmwgk on 2009-11-14 at 13:35 ]

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