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谢谢sob大神上次的帮助http://bbs.keinsci.com/forum.php ... &page=1#pid5415
我看了一下那个关于不收敛的解决办法。我要优化的体系是[UO2(H2O)5]2+，文献中给出的是高对称性的体系，上一个帖子中已经提过，因此我将关键词从cartesian改成modredundant（解决办法里有提过冗余内坐标适合高度对称性的体系），并且在gview里固定了UO2的O-U-O角度为180度（固定片段），然后重新在linux下用g09优化，结果出现了L301问题，不知如何解决。网上有的说是电荷和多重度问题，但是以前在算单纯UO2体系的时候用的就是(2,1)，本体系中多了五个水分子，我认为电荷和多重度并不发生变化。
以下是.gjf文件，U赝势为RLC
%chk=uranylpentahydrate-1.chk
%mem=7GB
%nprocshared=4
#p b3lyp/gen pseudo=read opt=(calcfc,modredundant,maxcycle=300,gediis) scf=maxcycle=1000 symm=tight
opt of uranyl pentahydrate
2 1
U -2.49631711 -0.10315840 0.03234453
O -0.79631711 -0.10315840 0.03234453
O -4.19631711 -0.10315840 0.03234453
O -2.49631711 -2.48594200 -0.53760485
O -2.49631711 -0.29742496 -2.40994139
O -2.49631711 2.15956187 -0.90712180
O -2.49631711 1.48954619 1.89400832
O -2.49631711 -1.38153310 2.12238236
H -1.66493272 -1.63199018 2.53185916
H -3.32770150 -1.63199018 2.53185916
H -1.66493272 1.80158627 2.25874246
H -3.32770150 1.80158627 2.25874246
H -1.66493272 2.60287033 -1.09118051
H -3.32770150 2.60287033 -1.09118051
H -1.66493272 -0.33548534 -2.88843006
H -3.32770150 -0.33548534 -2.88843006
H -1.66493272 -2.95277308 -0.64926840
H -3.32770150 -2.95277308 -0.64926840
1 2 1.0 3 1.0
2
3
4 17 1.0 18 1.0
5 15 1.0 16 1.0
6 13 1.0 14 1.0
7 11 1.0 12 1.0
8 9 1.0 10 1.0
9
10
11
12
13
14
15
16
17
18
A 3 1 2 180.000000
U 0
S 4 1.00
12.1252530 0.0219210
7.1615450 -0.2251600
4.7748360 0.5602990
2.0116930 -1.0712090
S 1 1.00
0.5868520 1.0000000
S 1 1.00
0.2791150 1.0000000
S 1 1.00
0.0633720 1.0000000
S 1 1.00
0.0256110 1.0000000
P 4 1.00
17.2547700 0.0013980
7.7353560 -0.0333460
5.1558780 0.1105780
2.2416700 -0.3172680
P 1 1.00
0.5818580 1.0000000
P 1 1.00
0.2679080 1.0000000
P 1 1.00
0.0834420 1.0000000
P 1 1.00
0.0321300 1.0000000
D 3 1.00
4.8410700 0.0057310
2.1601620 -0.0572360
0.5756300 0.2388280
D 1 1.00
0.2781360 1.0000000
D 1 1.00
0.1248790 1.0000000
D 1 1.00
0.0515480 1.0000000
F 3 1.00
2.4364410 0.3550110
1.1446820 0.4008460
0.5296930 0.3046790
F 1 1.00
0.2405960 1.0000000
F 1 1.00
0.1018670 1.0000000
G 1 1.00
1.1800000 1.0000000
G 1 1.00
0.4200000 1.0000000
****
O H 0
6-31G(d)
****
U 0
U-ECP 5 78
h-ul potential
1
2 1.000000000 0.000000000
s-ul potential
3
2 4.063653000 112.920103000
2 1.883995000 15.647500000
2 0.886567000 -3.689971000
p-ul potential
3
2 3.986181000 118.758016000
2 2.000160000 15.077228000
2 0.960841000 0.556720000
d-ul potential
3
2 4.147972000 60.855892000
2 2.234563000 29.280047000
2 0.913695000 4.998029000
f-ul potential
3
2 3.998938000 49.924035000
2 1.998840000 -24.674042000
2 0.995641000 1.389480000
g-ul potential
2
2 3.817422000 -36.040977000
2 0.262501000 -0.090511000
以下是.out文件的结尾
Rotational constants (GHZ): 1.3440755 1.3440755 0.8949185
Leave Link 202 at Mon Mar 30 23:52:46 2015, MaxMem= 939524096 cpu: 0.0
(Enter /home/guagua/g09/l301.exe)
General basis read from cards: (5D, 7F)
Unrecognized atomic symbol A
Error termination via Lnk1e in /home/guagua/g09/l301.exe at Mon Mar 30 23:52:46 2015.
Job cpu time: 0 days 0 hours 0 minutes 0.6 seconds.
File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1
小菜鸟不知道如何解决，麻烦大神帮忙
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发表于 Post on 2015-3-31 00:02:48
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楼主 Author
发表于 Post on 2015-3-31 12:09:06