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su571

应助: (幼儿园)
在线:
虫号: 451132

[交流] [求助]求基态出现9999错误

这几天计算Al和4d过渡族金属化合物的基态,并进行NBO分析,分别采用多个多重度计算.只剩下几个没优化出来.
包括AlY的中性多重度1和7, AlRu负1价和正1价的多重度1,AlCd负价1的多重度1的几个没出来,而且都是出现了9999错误,都是加了iop(5/13=1).
方法采用BPW91
基组:
Al采用6-311++G(2df)
过度族采用自定义基组
S 9 1.00
0.29293500E+02 0.66660000E-02
0.16682700E+02 -0.49734000E-01
0.10423500E+02 0.13155900E+00
0.30952600E+01 -0.52438200E+00
0.70797100E+00 0.78637900E+00
0.32256700E+00 0.46395800E+00
0.69085000E-01 0.20486000E-01
0.27415000E-01 -0.33670000E-02
0.29840000E+00 0.00000000E+00
S 9 1.00
0.29293500E+02 -0.13580000E-02
0.16682700E+02 0.12392000E-01
0.10423500E+02 -0.37572000E-01
0.30952600E+01 0.17410900E+00
0.70797100E+00 -0.33850900E+00
0.32256700E+00 -0.33541700E+00
0.69085000E-01 0.65814700E+00
0.27415000E-01 0.54051000E+00
0.29840000E+00 0.00000000E+00
S 9 1.00
0.29293500E+02 0.11242000E-01
0.16682700E+02 -0.57401000E-01
0.10423500E+02 0.11064800E+00
0.30952600E+01 -0.37694300E+00
0.70797100E+00 0.12026360E+01
0.32256700E+00 -0.48758200E+00
0.69085000E-01 -0.18636390E+01
0.27415000E-01 0.17964270E+01
0.29840000E+00 0.00000000E+00
S 1 1.00
0.27415000E-01 0.10000000E+01
S 1 1.00
0.29840000E+00 0.10000000E+01
P 8 1.00
0.90271500E+01 0.20396000E-01
0.40242700E+01 -0.15366200E+00
0.99067400E+00 0.43208200E+00
0.47279700E+00 0.49834800E+00
0.21973400E+00 0.19574200E+00
0.80088000E-01 0.14083000E-01
0.30640000E-01 0.60000000E-04
0.33270000E+00 0.00000000E+00
P 8 1.00
0.90271500E+01 -0.56190000E-02
0.40242700E+01 0.46511000E-01
0.99067400E+00 -0.14952700E+00
0.47279700E+00 -0.22433700E+00
0.21973400E+00 -0.11470000E-01
0.80088000E-01 0.63649700E+00
0.30640000E-01 0.47462500E+00
0.33270000E+00 0.00000000E+00
P 8 1.00
0.90271500E+01 0.11131000E-01
0.40242700E+01 -0.96301000E-01
0.99067400E+00 0.29868500E+00
0.47279700E+00 0.88921900E+00
0.21973400E+00 -0.14854780E+01
0.80088000E-01 -0.11311200E+00
0.30640000E-01 0.89298500E+00
0.33270000E+00 0.00000000E+00
P 1 1.00
0.30640000E-01 0.10000000E+01
P 1 1.00
0.33270000E+00 0.10000000E+01
D 6 1.00
0.43045000E+01 -0.43910000E-02
0.13201900E+01 0.11968200E+00
0.56140500E+00 0.29627400E+00
0.22670200E+00 0.39087300E+00
0.87949000E-01 0.35396100E+00
0.32305000E-01 0.15016200E+00
D 6 1.00
0.43045000E+01 0.44330000E-02
0.13201900E+01 -0.14991000E+00
0.56140500E+00 -0.37329300E+00
0.22670200E+00 -0.31298700E+00
0.87949000E-01 0.42189700E+00
0.32305000E-01 0.59366000E+00
D 1 1.00
0.32305000E-01 0.10000000E+01
D 1 1.00
0.98300000E+00 0.10000000E+01
F 1 1.00
0.84990000E+00 0.10000000E+01
F 1 1.00
0.20280000E+00 0.10000000E+01
本来出现9999错误只要OPT为(maxcyc=200),可都增加到了300,也没用.改变构型长度,长度都从2改到3了.仍然不行.
采用先简单方法和基组计算,调CHK文件,再计算.可是不知输入哪错误,也没成功过.
算了几天,希望有哪位高手指点下啊,是再调整长度,输入数值再算还是?
有哪位好心人能把调CHK文件那种方法做个样板看看不,找了很久没找到.我原来第一步采用的是UHF,LANL2DZ
先谢谢了

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