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oyljw至尊木虫 (职业作家)
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[交流]
【求助】我的高斯文件为什么不运行啊（几何优化，频率和能量）
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如标题所述，麻烦懂行的帮我看看，我的高斯文件为什么不运行啊？我想先对过度金属的配合物结构进行几何优化，然后计算频率和能量，主要想得到结构的homo和lumo.输入文件在下面，不知怎么 回事总有错误说格式不对 %chk=mm.chk %mem=6MW %nproc=1 #p opt b3lyp/genecp mm 0 1 Zn -0.27625591 -0.50559843 0.15098819 N -0.29725591 1.82440157 0.11398819 N -1.28925591 0.10540157 2.07498819 N -1.83025591 -0.52859843 -1.50101181 N -1.21025591 -2.62659843 0.23898819 N -1.97025591 1.71640157 3.39598819 H -2.12025591 2.50840157 3.69698819 N -3.22925591 -1.72459843 -2.69901181 H -3.70325591 -2.38759843 -2.97301181 N -0.73725591 3.64740157 1.29998819 H -0.99825591 4.14340157 1.95298819 N -2.72725591 -3.97859843 -0.63601181 H -3.34125591 -4.27959843 -1.15901181 O 1.60774409 -0.73459843 1.38698819 O 1.31574409 -0.91859843 -1.48201181 O 3.50074409 -1.73659843 0.78198819 O 1.93174409 0.23040157 -3.27501181 C -3.15925591 -0.47659843 -3.26301181 H -3.61725591 -0.18259843 -4.01701181 C -2.41325591 -1.70559843 -1.63301181 C 0.08774409 2.93740157 -0.61301181 H 0.46974409 2.91740157 -1.46101181 C 2.87874409 0.84840157 -1.19401181 C -2.13225591 -2.77259843 -0.71501181 C -2.32225591 0.54640157 4.00098819 H -2.76425591 0.44440157 4.81398819 C -0.18125591 4.08240157 0.11198819 H -0.02225591 4.96240157 -0.14501181 C 3.40074409 2.03840157 -1.73101181 H 3.24674409 2.24840157 -2.62401181 C 4.13274409 2.89740157 -0.95101181 H 4.43674409 3.70240157 -1.30201181 C -1.89525591 -0.43659843 3.17398819 H -1.99925591 -1.34659843 3.32998819 C 1.99674409 -0.00159843 -2.05801181 C 4.42074409 2.55740157 0.36098819 H 4.91774409 3.13440157 0.89398819 C 3.18774409 0.50240157 0.11198819 C -0.79525591 2.30440157 1.24798819 C 2.73374409 -0.76459843 0.77098819 C -1.35125591 1.41440157 2.24698819 C -1.25525591 -3.81059843 0.96198819 H -0.73025591 -4.00159843 1.70598819 C 3.97274409 1.36940157 0.87298819 H 4.19574409 1.13540157 1.74598819 C -2.16925591 -4.63659843 0.43098819 H -2.38525591 -5.49159843 0.72998819 C -2.30925591 0.23440157 -2.52501181 H -2.07525591 1.12140157 -2.68201181 1 2 21 1.0 39 1.5 3 33 1.5 41 2.0 4 20 2.0 48 1.5 5 24 1.5 42 1.0 6 7 1.0 25 1.5 41 1.5 7 8 9 1.0 18 1.5 20 1.5 9 10 11 1.0 27 1.0 39 1.5 11 12 13 1.0 24 1.5 46 1.5 13 14 40 2.0 15 35 2.0 16 40 2.0 17 35 2.0 18 19 1.0 48 2.0 19 20 24 1.5 21 22 1.0 27 2.0 22 23 29 1.5 35 1.0 38 2.0 24 25 26 1.0 33 2.0 26 27 28 1.0 28 29 30 1.0 31 2.0 30 31 32 1.0 36 2.0 32 33 34 1.0 34 35 36 37 1.0 44 2.0 37 38 40 1.0 44 1.5 39 41 1.0 40 41 42 43 1.0 46 2.0 43 44 45 1.0 45 46 47 1.0 47 48 49 1.0 49 C H N O 0 6-31g(d) **** Zn 0 Lanl2dz **** Zn 0 Lanl2dz 错误信息为： --------------------------------------------------------------------- Rotational constants (GHZ): 0.1705200 0.1145016 0.1022014 Leave Link 202 at Sat Jun 13 15:33:47 2009, MaxMem= 6291456 cpu: 4.0 (Enter C:\G03W\l301.exe) General basis read from cards: (5D, 7F) Centers: 1 2 21 1.0 39 1.5 QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE. 2 21 1.0 39 1.5 ' Last state="RLam" TCursr= 1493 LCursr= 9 Error reading general basis specification. Error termination via Lnk1e in C:\G03W\l301.exe at Sat Jun 13 15:34:07 2009. Job cpu time: 0 days 0 hours 1 minutes 29.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 1 Scr= 1 我应该怎么改才能好呢？ |
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hairan
木虫 (著名写手)
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6楼2009-06-13 23:09:33
oyljw
至尊木虫 (职业作家)
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这个也不对
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%chk=n.chk %mem=6MW %nproc=1 #p opt b3lyp/genecp n 0 1 Zn N 1 B1 N 1 B2 2 A1 N 1 B3 3 A2 2 D1 0 N 1 B4 3 A3 2 D2 0 N 3 B5 1 A4 4 D3 0 H 6 B6 3 A5 1 D4 0 N 4 B7 1 A6 3 D5 0 H 8 B8 4 A7 1 D6 0 N 2 B9 1 A8 3 D7 0 H 10 B10 2 A9 1 D8 0 N 5 B11 1 A10 3 D9 0 H 12 B12 5 A11 1 D10 0 O 1 B13 3 A12 6 D11 0 O 1 B14 3 A13 6 D12 0 O 14 B15 1 A14 3 D13 0 O 15 B16 1 A15 3 D14 0 C 8 B17 4 A16 1 D15 0 H 18 B18 8 A17 4 D16 0 C 4 B19 1 A18 3 D17 0 C 2 B20 1 A19 3 D18 0 H 21 B21 2 A20 1 D19 0 C 17 B22 15 A21 1 D20 0 C 5 B23 1 A22 3 D21 0 C 6 B24 3 A23 1 D22 0 H 25 B25 6 A24 3 D23 0 C 21 B26 2 A25 1 D24 0 H 27 B27 21 A26 2 D25 0 C 23 B28 17 A27 15 D26 0 H 29 B29 23 A28 17 D27 0 C 29 B30 23 A29 17 D28 0 H 31 B31 29 A30 23 D29 0 C 25 B32 6 A31 3 D30 0 H 33 B33 25 A32 6 D31 0 C 17 B34 15 A33 1 D32 0 C 31 B35 29 A34 23 D33 0 H 36 B36 31 A35 29 D34 0 C 23 B37 17 A36 15 D35 0 C 2 B38 1 A37 3 D36 0 C 16 B39 14 A38 1 D37 0 C 3 B40 1 A39 14 D38 0 C 5 B41 1 A40 3 D39 0 H 42 B42 5 A41 1 D40 0 C 36 B43 31 A42 29 D41 0 H 44 B44 36 A43 31 D42 0 C 42 B45 5 A44 1 D43 0 H 46 B46 42 A45 5 D44 0 C 18 B47 8 A46 4 D45 0 H 48 B48 18 A47 8 D46 0 B1 2.33038838 B2 2.25859824 B3 2.26815983 B4 2.31921129 B5 2.19183097 B6 0.86044465 B7 2.19609221 B8 0.85983778 B9 2.21890176 B10 0.86054982 B11 2.21242356 B12 0.86088675 B13 2.26486048 B14 2.31769756 B15 2.22564103 B16 2.21686851 B17 1.37131324 B18 0.92990107 B19 1.32009166 B20 1.38402420 B21 0.93028383 B22 2.36839482 B23 1.33473443 B24 1.36338879 B25 0.93098711 B26 1.38166964 B27 0.93044613 B28 1.40604161 B29 0.93019622 B30 1.37189832 B31 0.92932341 B32 1.35371600 B33 0.92911356 B34 1.24062001 B35 1.38560023 B36 0.92953053 B37 1.38594120 B38 1.32829214 B39 1.23822211 B40 1.32170685 B41 1.38802378 B42 0.93039884 B43 1.36901132 B44 0.93092105 B45 1.34150401 B46 0.93117238 B47 1.33141466 B48 0.93068469 A1 74.87099112 A2 108.41500081 A3 91.97447281 A4 148.38527347 A5 160.31057825 A6 147.06675598 A7 160.89953582 A8 144.56178789 A9 159.92870368 A10 145.08452636 A11 160.55563702 A12 86.30512047 A13 163.03436046 A14 127.20638018 A15 131.94136075 A16 72.31475351 A17 126.58940036 A18 112.60970203 A19 144.08380776 A20 125.15258197 A21 62.33471347 A22 110.55502612 A23 73.55548505 A24 127.16447141 A25 109.67230818 A26 127.26997494 A27 91.93181742 A28 119.75273100 A29 120.72225683 A30 120.14407419 A31 105.70127902 A32 124.98281032 A33 28.86435598 A34 119.71031730 A35 120.11683510 A36 148.42748876 A37 110.55643391 A38 28.61557936 A39 113.56668404 A40 144.38314873 A41 124.98404443 A42 119.93684964 A43 119.37089498 A44 109.94584866 A45 126.60559302 A46 106.89461613 A47 125.16707435 D1 -84.35791827 D2 -159.27946036 D3 -85.91077848 D4 0.00101033 D5 -96.81109686 D6 9.44547604 D7 8.29976390 D8 -4.79141648 D9 106.91527572 D10 6.54749032 D11 96.44730924 D12 72.69570858 D13 166.79617353 D14 -99.04260812 D15 -170.14511130 D16 179.91995870 D17 -90.44832787 D18 178.40650786 D19 5.97367324 D20 82.97262707 D21 109.77104619 D22 179.34706916 D23 179.99275789 D24 -174.01834223 D25 -179.86607004 D26 -168.17039369 D27 1.04703459 D28 -179.14877791 D29 -176.84121306 D30 0.00498488 D31 -179.96842436 D32 84.16286607 D33 3.38112427 D34 179.87526020 D35 20.62063866 D36 4.13488033 D37 79.62981207 D38 95.89259893 D39 -63.95938807 D40 -5.09274401 D41 -0.10930303 D42 177.88834971 D43 174.77392294 D44 179.64172683 D45 -0.04946209 D46 -179.87223035 1 2 21 1.0 39 1.5 3 33 1.5 41 2.0 4 20 2.0 48 1.5 5 24 1.5 42 1.0 6 7 1.0 25 1.5 41 1.5 7 8 9 1.0 18 1.5 20 1.5 9 10 11 1.0 27 1.0 39 1.5 11 12 13 1.0 24 1.5 46 1.5 13 14 40 2.0 15 35 2.0 16 40 2.0 17 35 2.0 18 19 1.0 48 2.0 19 20 24 1.5 21 22 1.0 27 2.0 22 23 29 1.5 35 1.0 38 2.0 24 25 26 1.0 33 2.0 26 27 28 1.0 28 29 30 1.0 31 2.0 30 31 32 1.0 36 2.0 32 33 34 1.0 34 35 36 37 1.0 44 2.0 37 38 40 1.0 44 1.5 39 41 1.0 40 41 42 43 1.0 46 2.0 43 44 45 1.0 45 46 47 1.0 47 48 49 1.0 49 C H N O 0 6-31g(d) **** Zn 0 Lanl2dz **** Zn 0 Lanl2dz 错误信息为： Error termination in NtrErr: NtrErr Called from FileIO. |
2楼2009-06-13 15:56:00
oyljw
至尊木虫 (职业作家)
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2009-6-13 15:56 2 上一个的全部的错误信息
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上一个的全部的错误信息 Rotational constants (GHZ): 0.1705200 0.1145016 0.1022014 Leave Link 202 at Sat Jun 13 16:00:27 2009, MaxMem= 6291456 cpu: 2.0 (Enter C:\G03W\l301.exe) 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! =================================================================================================================================== Pseudopotential Parameters =================================================================================================================================== Center Atomic Valence Angular Power Coordinates Number Number Electrons Momentum of R Exponent Coefficient X Y Z =================================================================================================================================== Unrecognized potential number 6 in GetPot. Error termination via Lnk1e in C:\G03W\l301.exe at Sat Jun 13 16:00:28 2009. Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 1 Scr= 1 |
3楼2009-06-13 16:02:23
hairan
木虫 (著名写手)
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★ ★ ★ ★ ★
xuefei06(金币+2,VIP+0):3Q！ 6-13 18:36
oyljw(金币+1,VIP+0): 6-13 21:39
csfn(金币+2,VIP+0):感谢兄弟的指点 6-13 23:06
xuefei06(金币+2,VIP+0):3Q！ 6-13 18:36
oyljw(金币+1,VIP+0): 6-13 21:39
csfn(金币+2,VIP+0):感谢兄弟的指点 6-13 23:06
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按照你的第一个输入文件修改吧。 你的错误源自你的输入文件中给出了原子之间的连接信息， 但命令行没有给出geom=connectivity关键词， 你或者把这个关键词加上或者去掉后面的连接信息，也就是如下部分 1 2 21 1.0 39 1.5 3 33 1.5 41 2.0 4 20 2.0 48 1.5 5 24 1.5 42 1.0 6 7 1.0 25 1.5 41 1.5 7 8 9 1.0 18 1.5 20 1.5 9 10 11 1.0 27 1.0 39 1.5 11 12 13 1.0 24 1.5 46 1.5 ...... |
4楼2009-06-13 16:57:40
