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老师，我想对如下体系进行能量分解，坐标如下所示，对C，H,O用6-311G(d,p)基组，Mo 1.39158900 -0.00000200 0.08800400 H -0.04601600 -0.00027700 -0.81398200
C 0.29716100 -0.00036100 1.69195900
O -0.29619400 -0.00061700 2.69549100
C 2.28653800 1.98633000 0.91483900
C 3.29122500 1.56617300 -0.00134600
C 1.11516200 2.27734000 0.15325500
C 2.76500700 1.60379200 -1.30464600
C 1.39953500 1.98425400 -1.20757700
H 2.41035700 2.13733700 1.97690600
H 4.29676800 1.27101100 0.26697100
H 0.17745000 2.65146500 0.53761700
H 3.27685200 1.30804500 -2.20941800
H 0.71328900 2.10912000 -2.03266200
C 2.28645800 -1.98657700 0.91443600
C 3.29148100 -1.56594000 -0.00112900
C 1.11542300 -2.27734100 0.15224300
C 2.76586900 -1.60317000 -1.30469500
C 1.40036100 -1.98368000 -1.20836500
H 2.40980700 -2.13795000 1.97650400
H 4.29691100 -1.27087200 0.26772100
H 0.17753500 -2.65155300 0.53608600
H 3.27811000 -1.30701600 -2.20910800
H 0.71449400 -2.10827500 -2.03380500
I -2.64519900 0.00000600 -0.25182300
C -4.63062700 -0.00001400 -0.12152000
C -5.83282900 -0.00015400 -0.04500500
H -6.89173800 -0.00022100 0.02902900
对金属Mo的基组和赝势如下：
Mo 0
S 2 1.00
14.000000000 -0.22490043406
12.500000000 0.33151248555
S 1 1.00
4.0921501803 1.0000000
S 1 1.00
0.97053602586 1.0000000
S 1 1.00
0.44217620170 1.0000000
S 1 1.00
0.92915024334E-01 1.0000000
S 1 1.00
0.35016314389E-01 1.0000000
P 4 1.00
8.8931117915 0.69994449475E-01
5.4689112270 -0.23547141883
1.3548473007 0.46315460007
0.65494867461 0.48820184710
P 1 1.00
0.30428197472 1.0000000
P 1 1.00
0.10000000000 1.0000000
P 1 1.00
0.33000000000E-01 1.0000000
D 3 1.00
5.0044445497 -0.21587364862E-01
1.7736823324 0.20958680086
0.76950591696 0.43730880599
D 1 1.00
0.31530878939 1.0000000
D 1 1.00
0.11754374390 1.0000000
F 1 1.00
0.6554500 1.0000000
****
赝势基组：
MO 0
MO-ECP 3 28
f-ul potential
2
2 9.4500000 -24.80517707
2 4.7200000 -4.15378155
s-ul potential
4
2 9.7145938 180.10310850
2 4.6805004 24.99722791
2 9.4500000 24.80517707
2 4.7200000 4.15378155
p-ul potential
4
2 8.1421366 123.77275231
2 4.6259863 19.53022800
2 9.4500000 24.80517707
2 4.7200000 4.15378155
d-ul potential
4
2 6.6184148 48.37502229
2 3.2487516 8.89205274
2 9.4500000 24.80517707
2 4.7200000 4.15378155
对I的基组为：
I,0
s 5 1.0
444750.0 0.00089
66127.0 0.00694
14815.0 0.03609
4144.9 0.16568
1361.2 .33878
s 2 1.0
508.44 .43659
209.59 .18375
s 1 1.0
81.959 1.0
s 1 1.0
36.805 1.0
s 1 1.0
13.495 1.0
s 1 1.0
6.8859 1.0
s 1 1.0
2.5520 1.0
s 1 1.0
1.2088 1.0
s 1 1.0
.2734 1.0
s 1 1.0
.1009 1.0
p 4 1.0
2953.6 .01221
712.61 .08587
236.71 .29493
92.631 .47849
p 1 1.0
39.732 1.0
p 1 1.0
17.273 1.0
p 1 1.0
7.9570 1.0
p 1 1.0
3.1529 1.0
p 1 1.0
1.3328 1.0
p 1 1.0
0.4947 1.0
p 1 1.0
.02160 1.0
p 1 1.0
.08293 1.0
d 3 1.0
261.95 .03144
76.734 .19028
27.551 .47247
d 1 1.0
10.606 1.0
d 1 1.0
3.4217 1.0
d 1 1.0
1.1370 1.0
***************
老师，gamess能量分解的输入文件怎么写 ？
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发表于 Post on 2016-7-9 16:50:49
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发表于 Post on 2016-7-10 07:07:17