24小时热门版块排行榜

>论坛更新日志 (2187)
>导师招生 (58)
>休闲灌水 (56)
>硕博家园 (36)
>文献求助 (36)
>虫友互识 (35)
>考研 (27)
>论文投稿 (27)
>公派出国 (25)
>论文道贺祈福 (24)
>考博 (22)
>教师之家 (19)
>基金申请 (18)
>博后之家 (17)
>找工作 (12)
>药学 (8)

返回列表

gougaozhan

至尊木虫 (职业作家)

busy

应助: 4 (幼儿园)
金币: 20611
散金: 131
红花: 7
沙发: 2
帖子: 4356
在线: 789.3小时
虫号: 1101209
注册: 2010-09-17
性别: GG
专业: 元素有机化学

[求助] ZIndo计算吸收光谱报错求助

看文献发现ZIndo方法计算吸收光谱结果还比较好，比我用TD-DFT更接近实验值，想用ZIndo方法看看，输入文件如下：
%mem=1000mb
%chk=BODIPY-1-PCM
#p zindo=(singlets,nstates=25,direct) SCRF=(PCM,read,Solvent=Ethanol) test

PCM

0 1
B -0.8171 0.0140 0.2922
N 0.0953 1.2695 0.0717
C 1.4890 1.2038 0.0350
C 2.1742 -0.0206 0.0735
C 1.4658 -1.2318 0.0888
C 1.9463 -2.5660 0.0335
C 0.8387 -3.3906 -0.0326
C -0.3200 -2.5681 0.0171
N 0.0693 -1.2652 0.0915
C -0.2698 2.5684 -0.1133
C 0.9028 3.3545 -0.2813
C 1.9945 2.5121 -0.1814
C 3.6620 -0.0265 0.0545
C 4.3695 -0.6478 -0.9887
C 5.7658 -0.6418 -0.9998
C 6.4749 -0.0253 0.0351
C 5.7799 0.5925 1.0786
C 4.3837 0.5984 1.0860
F -1.2781 0.0269 1.6273
F -1.8718 0.0190 -0.6072
C -1.6982 -3.0866 -0.0086
C -1.6384 3.1092 -0.1330
C -2.7314 -2.5865 0.8046
C -3.9989 -3.1679 0.7701
C -4.2640 -4.2502 -0.0734
C -3.2452 -4.7562 -0.8859
C -1.9744 -4.1841 -0.8491
C -2.6456 2.6863 0.7536
C -3.9054 3.2841 0.7249
C -4.1879 4.3066 -0.1851
C -3.1949 4.7353 -1.0708
C -1.9315 4.1466 -1.0407
H 2.9866 -2.8594 0.0455
H 0.8260 -4.4714 -0.0678
H 0.9115 4.4261 -0.4268
H 3.0401 2.7726 -0.2686
H 3.8213 -1.1152 -1.8018
H 6.2988 -1.1163 -1.8197
H 7.5618 -0.0253 0.0276
H 6.3236 1.0697 1.8898
H 3.8454 1.0713 1.9028
H -2.5388 -1.7543 1.4699
H -4.7835 -2.7710 1.4091
H -5.2554 -4.6954 -0.0981
H -3.4400 -5.5928 -1.5520
H -1.1925 -4.5723 -1.4961
H -2.4381 1.8998 1.4688
H -4.6702 2.9479 1.4205
H -5.1733 4.7653 -0.2048
H -3.4046 5.5240 -1.7889
H -1.1703 4.4728 -1.7442
结果报错：
One-electron integrals computed using PRISM.
Generate ZINDO/S integrals.
Missing ZINDO/S parameters for atomic number  5.
Error termination via Lnk1e in C:\G09W\l302.exe at Thu Mar 13 15:51:34 2014.
Job cpu time:  0 days  0 hours  0 minutes  4.0 seconds.
File lengths (MBytes):  RWF= 242 Int=    0 D2E=    0 Chk=    1 Scr=    1
不知如何解决，请高手帮忙，不胜感激》谢谢!

回复此楼