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【有奖交流】积极回复本帖子，参与交流，就有机会分得作者 lixiaona158 的 1 个金币

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lixiaona158

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专业: 理论和计算化学

[交流] 【求助】收敛又失败了。很着急。

我按照大家的意见重新优化了含有过渡金属和稀土的双核体系，但是收敛又失败了。

%chk=pt-p2-eu.chk
%mem=6MW
%nproc=1
#p opt b3lyp/genecp  counterpoise=2

pt-p2-eu

0 1
         6             -2.315798 1.051133 -0.869920  1
         6             -1.583028 0.040736 -0.222232  1
         6             -2.290412 -0.956432 0.472662  1
         6             -3.680552 -0.945663 0.521500  1
         6             -4.412400 0.066677 -0.130363  1
         6             -3.706110 1.066133 -0.828563  1
.........

C H N O 0          （基组）
            3-21g
            ****
            Pt 0
            lanl2dz
            ****
            Eu  0
            S 3 1.00
            7.3630060 -0.1893070
            5.9733800 0.5419950
            2.4925720 -1.3058000
            S 1 1.00
            0.6217810 1.0
            S 1 1.00
            0.3050070 1.0
            S 1 1.00
            0.0574440 1.0
            S 1 1.00
            0.0266960 1.0
            P 3 1.00
            4.8447810 0.1552890
            2.9809270 -0.5288870
            0.7304400 1.1922280
            P 1 1.00
            0.3107740 1.0
            P 1 1.00
            0.0962860 1.0
            P 1 1.00
            0.0337530 1.0
            D 3 1.00
            2.5346930 -0.0582970
            0.7843880 0.3814980
            0.3320980 0.7067250
            D 1 1.00
            0.1307590 1.0
            D 1 1.00
            0.0493900 1.0
            ****

         Pt 0
         lanl2dz
         Eu  0
            ECP52MWB,4,52
            G-Komponente
            1
            2 1.000000 0.000000
            S-G
            2
            2 4.742100 125.972804
            2 2.371100 -5.265472
            P-G
            2
            2 4.059200 86.395920
            2 2.029600 -1.042461
            D-G
            2
            2 2.840700 40.156495
            2 1.420400 -0.099115
            F-G
            1
            2 5.883800 -68.468426

出错信息：
***** Axes restored to original set *****
Cartesian Forces:  Max    3.858346078 RMS    0.581495182
Leave Link  716 at Thu Mar 27 18:48:23 2008, MaxMem= 6291456 cpu:    0.0
(Enter /opt/cluster/gaussian/g03/l122.exe)
Counterpoise: doing DCBS calculation for fragment 1 NewBq=T
Leave Link  122 at Thu Mar 27 18:48:23 2008, MaxMem= 6291456 cpu:    0.0
(Enter /opt/cluster/gaussian/g03/l301.exe)
Basis read from rwf:  (5D, 7F)
Warning:  center  66 has no basis functions!
Warning:  center  71 has no basis functions!
Pseudo-potential data read from rwf file.
The combination of multiplicity 1 and 119 electrons is impossible.
Error termination via Lnk1e in /opt/cluster/gaussian/g03/l301.exe at Thu Mar 27 18:48:23 2008.
Job cpu time:  0 days  1 hours 34 minutes 13.6 seconds.

“The combination of multiplicity 1 and 119 electrons is impossible.”以前计算的同一个体系没有出现过这样的情况啊。怎么换了方法多重度和电荷就不相符了呢？

[ Last edited by suntao1982 on 2008-3-28 at 11:07 ]

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