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新虫 (初入文坛)

应助: 0 (幼儿园)
金币: 337.8
帖子: 31
在线: 23.8小时
虫号: 1993277
注册: 2012-09-11
专业: 理论和计算化学

[求助] 想问问酞菁铜的自旋多重度是多少？如果电荷为0的话多重度是不是只能是1？

输入的gjf文件是这样的

%mem=26000MB
%NprocShared=16
%LindaWorker=cu12
%chk=2.chk
%nproc=8
#p b3lyp/6-31g* opt

CuPc

0 1
C                -4.15550000 -0.71670000 0.00000000
C                -4.16010000 0.68910000 0.00000000
C                -2.76360000 1.10500000 0.00000000
N                -1.95370000 -0.00650000 0.00000000
C                -2.75620000 -1.12330000 0.00000000
C                0.71660000 -4.15540000 0.00000000
C                -0.68920000 -4.16000000 0.00000000
C                -1.10500000 -2.76360000 0.00000000
N                0.00640000 -1.95360000 0.00000000
C                1.12320000 -2.75620000 0.00000000
N                -2.37680000 -2.39250000 0.00000000
C                4.15550000 0.71650000 0.00000000
C                4.16010000 -0.68920000 0.00000000
C                2.76360000 -1.10510000 0.00000000
N                1.95370000 0.00630000 0.00000000
C                2.75630000 1.12310000 0.00000000
N                2.39250000 -2.37680000 0.00000000
C                -0.71660000 4.15540000 0.00000000
C                0.68920000 4.16000000 0.00000000
C                1.10510000 2.76350000 0.00000000
N                -0.00640000 1.95370000 0.00000000
C                -1.12330000 2.75620000 0.00000000
N                -2.39240000 2.37670000 0.00000000
N                2.37670000 2.39240000 0.00000000
C                5.34670000 1.44370000 0.00000000
C                6.54130000 0.72590000 0.00000000
C                6.54600000 -0.68280000 0.00000000
C                5.35620000 -1.40840000 0.00000000
C                1.44370000 -5.34670000 0.00000000
C                0.72600000 -6.54130000 0.00000000
C                -0.68280000 -6.54590000 0.00000000
C                -1.40840000 -5.35610000 0.00000000
C                -1.44370000 5.34660000 0.00000000
C                -0.72590000 6.54130000 0.00000000
C                0.68270000 6.54590000 0.00000000
C                1.40840000 5.35600000 0.00000000
C                -5.34680000 -1.44370000 0.00000000
C                -6.54130000 -0.72590000 0.00000000
C                -6.54590000 0.68280000 0.00000000
C                -5.35610000 1.40840000 0.00000000
Cu                0.00000000 0.00020000 0.00000000
H                5.33360000 2.52900000 0.00000000
H                7.49620000 -1.20980000 0.00000000
H                5.35040000 -2.49380000 0.00000000
H                2.52900000 -5.33360000 0.00000000
H                -1.20980000 -7.49610000 0.00000000
H                -2.49380000 -5.35020000 0.00000000
H                -2.52900000 5.33370000 0.00000000
H                2.49380000 5.35020000 0.00000000
H                -5.33380000 -2.52910000 0.00000000
H                -5.35020000 2.49380000 0.00000000
H                -1.25930000 7.48790000 0.00000000
H                -7.49610000 1.20980000 0.00000000
H                1.20980000 7.49610000 0.00000000
H                -7.48810000 -1.25920000 0.00000000
H                1.25920000 -7.48800000 0.00000000
H                7.48800000 1.25920000 0.00000000

C,H,N 0
6-31g*
****
Cu 0
LANL2DZ
****

Cu 0
LANL2DZ

得到出错信息是
The combination of multiplicity 1 and 293 electrons is impossible.

试过电荷和多重度设为 0 2
可以运行，但是分析轨道发现酞菁铜是离子态的了

能帮忙解释一下么？非常感谢！

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