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【求助】金属配合物优化出错 已有4人参与
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Rotational constants (GHZ): 0.1776711 0.0445534 0.0394399 General basis read from cards: (5D, 7F) Warning: center 46 has no basis functions! There are 460 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 460 basis functions, 750 primitive gaussians, 460 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 5862.3275671747 Hartrees. Warning! Ti atom 46 has 22 valence electrons but only 0 basis functions. This is less than a minimal basis set! 错误信息见上 输入文件见下： %chk=Ticomplexopt.chk %mem=1gb %nproc=2 # opt b3lyp/gen Ticomplexopt 0 1 ———— ———— ———— ———— ———— C H O N 0 3-21G **** Ti 0 lanl2dz **** Ti 0 lanl2dz 1. 这是个什么错啊？怎样解决的呢？ 2.用GV画分子结构时配位键应该怎样表示，也要画出键吗？ |
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abbott
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3楼2010-04-08 17:56:24
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后来看了一个帖子 把输入文件改成下面这个样子还是出错了： %chk=Ticomplexopt.chk %mem=1gb %nproc=2 # opt freq=noraman b3lyp/gencep Ticomplexopt 0 1 ———— ———— ———— ———— ———— Ti 0 lanl2dz **** C H O N 0 3-21G **** Ti 0 lanl2dz 出错信息如下 Rotational constants (GHZ): 0.1776711 0.0445534 0.0394399 General basis read from cards: (5D, 7F) Warning: center 1 has no basis functions! Warning: center 2 has no basis functions! Warning: center 3 has no basis functions! Warning: center 4 has no basis functions! Warning: center 5 has no basis functions! Warning: center 6 has no basis functions! Warning: center 7 has no basis functions! Warning: center 8 has no basis functions! Warning: center 9 has no basis functions! Warning: center 10 has no basis functions! Warning: center 11 has no basis functions! Warning: center 12 has no basis functions! Warning: center 13 has no basis functions! Warning: center 14 has no basis functions! Warning: center 15 has no basis functions! Warning: center 16 has no basis functions! Warning: center 17 has no basis functions! Warning: center 18 has no basis functions! Warning: center 19 has no basis functions! Warning: center 20 has no basis functions! Warning: center 21 has no basis functions! Warning: center 22 has no basis functions! Warning: center 23 has no basis functions! Warning: center 24 has no basis functions! Warning: center 25 has no basis functions! Warning: center 26 has no basis functions! Warning: center 27 has no basis functions! Warning: center 28 has no basis functions! Warning: center 29 has no basis functions! Warning: center 30 has no basis functions! Warning: center 31 has no basis functions! Warning: center 32 has no basis functions! Warning: center 33 has no basis functions! Warning: center 34 has no basis functions! Warning: center 35 has no basis functions! Warning: center 36 has no basis functions! Warning: center 37 has no basis functions! Warning: center 38 has no basis functions! Warning: center 39 has no basis functions! Warning: center 40 has no basis functions! Warning: center 41 has no basis functions! Warning: center 42 has no basis functions! Warning: center 43 has no basis functions! Warning: center 44 has no basis functions! Warning: center 45 has no basis functions! Warning: center 46 has no basis functions! Warning: center 47 has no basis functions! Warning: center 48 has no basis functions! Warning: center 49 has no basis functions! Warning: center 50 has no basis functions! Warning: center 51 has no basis functions! Warning: center 52 has no basis functions! Warning: center 53 has no basis functions! Warning: center 54 has no basis functions! Warning: center 55 has no basis functions! Warning: center 56 has no basis functions! Warning: center 57 has no basis functions! Warning: center 58 has no basis functions! Warning: center 59 has no basis functions! Warning: center 60 has no basis functions! Warning: center 61 has no basis functions! Warning: center 62 has no basis functions! Warning: center 63 has no basis functions! Warning: center 64 has no basis functions! Warning: center 65 has no basis functions! Warning: center 66 has no basis functions! Warning: center 67 has no basis functions! Warning: center 68 has no basis functions! Warning: center 69 has no basis functions! Warning: center 70 has no basis functions! Warning: center 71 has no basis functions! Warning: center 72 has no basis functions! Warning: center 73 has no basis functions! Warning: center 74 has no basis functions! Warning: center 75 has no basis functions! Warning: center 76 has no basis functions! Warning: center 77 has no basis functions! Warning: center 78 has no basis functions! Warning: center 79 has no basis functions! Warning: center 80 has no basis functions! Warning: center 81 has no basis functions! Warning: center 82 has no basis functions! Warning: center 83 has no basis functions! Warning: center 84 has no basis functions! Warning: center 85 has no basis functions! Warning: center 86 has no basis functions! Warning: center 87 has no basis functions! Warning: center 88 has no basis functions! Warning: center 89 has no basis functions! Warning: center 90 has no basis functions! Warning: center 91 has no basis functions! =================================================================================================================================== Pseudopotential Parameters =================================================================================================================================== Center Atomic Valence Angular Power Coordinates Number Number Electrons Momentum of R Exponent Coefficient X Y Z =================================================================================================================================== Unrecognized atomic symbol **** Error termination via Lnk1e in d:\g03w\l301.exe at Thu Apr 08 16:08:49 2010. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 6 Scr= 1 |
2楼2010-04-08 16:08:06
viger87
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4楼2010-04-08 18:09:05
5楼2010-04-08 20:09:19