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S07111072铁杆木虫 (著名写手)
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[求助]
QST2计算出错
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QST2计算出错 大家好，我现在刚开始接触过渡态计算，有很多地方不懂，希望高手指点，谢谢！ 输入关键字：opt=(qst2,Z-Matrix,calcfc) 出错信息： New curvilinear step not converged. ***** Convergence failure in GTrans ***** Try using 3 structures as input for QST transition state search Error termination via Lnk1e in d:\program files\g03\l101.exe at Wed Nov 21 11:22:30 2012. Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 |
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11楼2012-11-26 16:34:43
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2楼2012-11-21 11:46:37
S07111072
铁杆木虫 (著名写手)
- 应助: 0 (幼儿园)
- 金币: 8405.7
- 散金: 9
- 红花: 3
- 沙发: 2
- 帖子: 2048
- 在线: 345.5小时
- 虫号: 491192
- 注册: 2008-01-05
- 性别: MM
- 专业: 理论和计算化学
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%mem=1200mb %chk=Ni-6H2O-4L-to-5L-a-b3qst2 #p B3LYP/gen opt=(qst2,Z-Matrix,calcfc) Pseudo=read test freq scf=(direct, tight) scfcyc=300 nosymm reactant Ni-6H2O-4L 2 3 Ni O 1 r1 H 2 r2 1 a1 H 2 r3 1 a2 3 d1 O 1 r4 2 a3 3 d2 H 5 r5 1 a4 2 d3 H 5 r6 1 a5 2 d4 O 1 r7 2 a6 4 d5 H 8 r8 1 a7 5 d6 H 8 r9 1 a8 5 d7 O 1 r10 2 a9 4 d8 H 11 r11 1 a10 5 d9 H 11 r12 1 a11 5 d10 O 3 r13 2 a12 4 d11 H 14 r14 3 a13 2 d12 H 14 r15 3 a14 2 d13 O 10 r16 8 a15 9 d14 H 17 r17 10 a16 8 d15 H 17 r18 10 a17 8 d16 r1 =1.9759 r2 =0.9889 r3 =0.9680 r4 =1.9736 r5 =0.9675 r6 =0.9879 r7 =1.9759 r8 =0.9679 r9 =0.9890 r10=1.9735 r11=0.9675 r12=0.9878 r13=1.7759 r14=0.9712 r15=0.9709 r16=1.7735 r17=0.9713 r18=0.9709 a1 =120.5468 a2 =129.2965 a3 =089.5160 a4 =128.1913 a5 =120.4441 a6 =153.0058 a7 =129.2597 a8 =120.5738 a9 =104.1227 a10=128.3102 a11=120.4644 a12=155.1163 a13=117.5242 a14=118.3383 a15=155.2214 a16=117.4333 a17=118.3999 d1 =181.7288 d2 =001.1605 d3 =188.9190 d4 =355.5287 d5 =304.0461 d6 =061.6457 d7 =240.3751 d8 =062.2501 d9 =294.1821 d10=101.4950 d11=179.0326 d12=244.8693 d13=117.2785 d14=179.3595 d15=245.1433 d16=117.5777 product Ni-6H2O-5L 2 3 Ni O 1 r1 H 2 r2 1 a1 H 2 r3 1 a2 3 d1 O 1 r4 2 a3 3 d2 H 5 r5 1 a4 2 d3 H 5 r6 1 a5 2 d4 O 1 r7 2 a6 4 d5 H 8 r8 1 a7 2 d6 H 8 r9 1 a8 2 d7 O 1 r10 2 a9 4 d8 H 11 r11 1 a10 2 d9 H 11 r12 1 a11 2 d10 O 3 r13 2 a12 4 d11 H 14 r14 3 a13 2 d12 H 14 r15 3 a14 2 d13 O 10 r16 8 a15 9 d14 H 17 r17 10 a16 8 d15 H 17 r18 10 a17 8 d16 r1 =2.0100 r2 =0.9863 r3 =0.9668 r4 =2.0238 r5 =0.9673 r6 =0.9874 r7 =2.0395 r8 =0.9689 r9 =0.9689 r10=2.0706 r11=0.9692 r12=0.9691 r13=3.77 r14=0.969 r15=0.969 r16=6.222 r17=0.971 r18=0.971 a1 =122.0066 a2 =127.2529 a3 =086.4926 a4 =127.6860 a5 =119.6639 a6 =162.2161 a7 =125.9352 a8 =123.0490 a9 =091.6368 a10=129.0359 a11=122.9119 a12=42.7627 a13=152.272 a14=80.1275 a15=24.6604 a16=138.673 a17=114.722 d1 =166.2772 d2 =004.5571 d3 =151.0098 d4 =357.5162 d5 =092.3018 d6 =058.2875 d7 =263.4190 d8 =003.7266 d9 =076.9553 d10=267.3912 d11=143.304 d12=139.307 d13=-122.683 d14=-131.231 d15=-60.1843 d16=101.575 O H 0 aug-cc-pVDZ **** Ni 0 S 3 1.00 23.4579910 0.3454240 14.8693920 -0.5950120 8.0541540 -0.7248490 S 1 1.00 2.3198240 1.0000000 S 1 1.00 0.9234620 1.0000000 S 1 1.00 0.1099550 1.0000000 S 1 1.00 0.0401340 1.0000000 S 1 1.00 0.0100000 1.0000000 P 2 1.00 78.0387800 0.0270080 14.7744400 -1.0120810 P 2 1.00 6.1513520 0.2021950 2.4964210 0.8339200 P 1 1.00 0.8667020 1.0000000 P 1 1.00 0.1264990 1.0000000 P 1 1.00 0.0317840 1.0000000 D 4 1.00 40.7890480 0.0384250 12.3476010 0.1914980 4.2070490 0.4430750 1.3754130 0.5612160 D 1 1.00 0.3761470 1.0000000 D 1 1.00 0.0900000 1.0000000 F 1 1.00 2.4000000 1.0000000 F 1 1.00 1.182000000 1.00000000 F 1 1.00 4.685000000 1.00000000 G 1 1.00 3.212000000 1.00000000 **** NI 0 NI-ECP 3 10 F POTENTIAL 1 2 1.000000000 0.000000000 S-F POTENTIAL 2 2 26.740000000 317.682272000 2 11.860000000 58.255391000 P-F POTENTIAL 2 2 28.800000000 252.474366000 2 11.790000000 36.081503000 D-F POTENTIAL 2 2 33.700000000 -18.522955000 2 11.660000000 -4.557668000 |
3楼2012-11-21 11:49:05
★ ★ ★ ★ ★
感谢参与，应助指数 +1
S07111072: 金币+5, ★★★很有帮助, 谢谢 2012-11-21 14:39:43
感谢参与，应助指数 +1
S07111072: 金币+5, ★★★很有帮助, 谢谢 2012-11-21 14:39:43
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4楼2012-11-21 13:43:23
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