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TeddyUSCT銀蟲 (初入文壇)
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[求助]
輸入文件有什么錯(cuò)誤
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輸入文件如下: %mem=1GB %nproc=8 # oniom(b3lyp/genecp:hf/3-21g) opt CSD ENTRY OKEMUM 0 1 0 1 0 1 Rh 0 -9.53100000 -2.22800000 -3.89700000 H Cl 0 -10.21100000 -3.89800000 -5.49500000 H O 0 -10.11200000 -3.51200000 -2.41400000 H N 0 -11.49500000 -1.55700000 -4.07900000 H C 0 -8.19800000 -0.88100000 -2.85100000 H C 0 -7.54700000 -2.08900000 -3.08900000 H C 0 -7.43400000 -2.33400000 -4.38000000 H C 0 -8.02800000 -1.29800000 -5.09600000 H C 0 -8.50700000 -0.35800000 -4.12000000 H C 0 -11.31300000 -3.68100000 -1.95000000 H C 0 -11.46700000 -4.62700000 -0.89200000 L H 10 C 0 -12.72100000 -4.92900000 -0.41700000 L C 0 -13.81800000 -4.31800000 -0.87700000 L C 0 -13.72000000 -3.38100000 -1.86200000 L H 15 C 0 -12.46700000 -3.05600000 -2.40000000 H C 0 -12.47700000 -2.04700000 -3.43600000 H C 0 -11.69300000 -0.50100000 -5.05900000 L H 4 C 0 -12.99500000 -0.61100000 -5.83900000 L C 0 -11.56600000 0.89500000 -4.46200000 L C 0 -11.90000000 1.16700000 -3.14500000 L C 0 -11.77800000 2.44200000 -2.66800000 L C 0 -11.32500000 3.46500000 -3.45200000 L C 0 -11.01100000 3.19400000 -4.75000000 L C 0 -11.10900000 1.92100000 -5.22800000 L H 0 -8.39000000 -0.50000000 -2.02500000 L H 5 H 0 -7.23000000 -2.65300000 -2.42100000 L H 6 H 0 -7.02300000 -3.08000000 -4.75300000 L H 7 H 0 -8.10100000 -1.22900000 -6.02100000 L H 8 H 0 -8.93800000 0.44700000 -4.29500000 L H 9 H 0 -10.71800000 -5.03900000 -0.52600000 L H 0 -12.80800000 -5.57700000 0.24500000 L H 0 -14.65200000 -4.53400000 -0.52300000 L H 0 -14.48600000 -2.95700000 -2.17800000 L H 0 -13.31300000 -1.70900000 -3.66300000 L H 16 H 0 -10.96900000 -0.58900000 -5.71500000 L H 0 -13.01400000 -1.44600000 -6.31300000 L H 0 -13.73700000 -0.57100000 -5.23000000 L H 0 -13.05700000 0.11400000 -6.46500000 L H 0 -12.20600000 0.48700000 -2.58900000 L H 0 -12.00800000 2.61900000 -1.78400000 L H 0 -11.23500000 4.32500000 -3.10900000 L H 0 -10.72700000 3.87900000 -5.31200000 L H 0 -10.85700000 1.74900000 -6.10600000 L C H O N Cl 0 6-31g **** Rh 0 LANL2TZ(f) **** Rh 0 LANL2TZ(f) 高斯計(jì)算總是出錯(cuò),下面是輸出文件最后部分: ***** Axes restored to original set ***** Cartesian Forces: Max .160294325 RMS .078407258 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 17 ONIOM: generating point 2 -- high level on model system. General basis read from cards: (5D, 7F) QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE. LANL2TZ(f) ' Last state="Top" TCursr= 746 LCursr= 0 Error reading general basis specification. Error termination via Lnk1e in /gpfs1/chem/tangshiy/G03/g03/l301.exe at Sun May 26 14:06:09 2013. Job cpu time: 0 days 0 hours 6 minutes 38.6 seconds. File lengths (MBytes): RWF= 78 Int= 0 D2E= 0 Chk= 10 Scr= 1 我剛接觸高斯,看不懂是什么錯(cuò)誤,還望有高人指點(diǎn),很急,謝謝。 |
隨手抄 |
至尊木蟲 (職業(yè)作家)
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我順便看了下,應(yīng)該是這個(gè): **** Rh 0 S 1 1.00 2.6460000 1.0000000 S 1 1.00 1.7510000 1.0000000 S 1 1.00 0.5713000 1.0000000 S 1 1.00 0.1438000 1.0000000 S 1 1.00 0.0428000 1.0000000 P 1 1.00 5.4400000 1.0000000 P 1 1.00 1.3290000 1.0000000 P 1 1.00 0.4845000 1.0000000 P 1 1.00 0.0869000 1.0000000 P 1 1.00 0.0257000 1.0000000 D 2 1.00 3.6690000 0.0760059 1.4230000 0.5158852 D 1 1.00 0.5091000 1.0000000 D 1 1.00 0.1610000 1.0000000 F 1 1.00 1.3500000 1.0000000 **** RH 0 RH-ECP 3 28 f-ul potential 5 0 600.3243032 -0.0538958 1 157.6910176 -20.1316282 2 49.8841995 -105.3654121 2 15.5966895 -42.3274370 2 5.5099296 -3.6654043 s-ul potential 5 0 59.3442526 2.9753728 1 83.7426061 25.1230306 2 18.4530248 626.0926145 2 12.4194606 -812.2549385 2 8.8172913 467.3729340 p-ul potential 5 0 53.4309068 4.9537213 1 65.6671843 20.4871116 2 16.8369862 598.0120139 2 11.3042136 -718.4059028 2 8.0312444 382.8173151 d-ul potential 4 0 64.3993653 3.0279532 1 43.4625053 24.7526516 2 19.4020301 142.6844289 2 4.6879328 32.1406857 |
至尊木蟲 (職業(yè)作家)
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這應(yīng)該是g09不包含lanl2tz基組的原因,需要手動(dòng)輸入。 你可以去https://bse.pnl.gov/bse/portal找到你需要的基組復(fù)制到輸入文件即可。 |
銀蟲 (初入文壇)
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我后來又加了上面的東西,還是不對(duì)啊,是怎么個(gè)輸入方法? %mem=1GB %nproc=8 # oniom(b3lyp/genecp:hf/3-21g) opt CSD ENTRY OKEMUM 0 1 0 1 0 1 Rh 0 -9.53100000 -2.22800000 -3.89700000 H Cl 0 -10.21100000 -3.89800000 -5.49500000 H O 0 -10.11200000 -3.51200000 -2.41400000 H N 0 -11.49500000 -1.55700000 -4.07900000 H C 0 -8.19800000 -0.88100000 -2.85100000 H C 0 -7.54700000 -2.08900000 -3.08900000 H C 0 -7.43400000 -2.33400000 -4.38000000 H C 0 -8.02800000 -1.29800000 -5.09600000 H C 0 -8.50700000 -0.35800000 -4.12000000 H C 0 -11.31300000 -3.68100000 -1.95000000 H C 0 -11.46700000 -4.62700000 -0.89200000 L H 10 C 0 -12.72100000 -4.92900000 -0.41700000 L C 0 -13.81800000 -4.31800000 -0.87700000 L C 0 -13.72000000 -3.38100000 -1.86200000 L H 15 C 0 -12.46700000 -3.05600000 -2.40000000 H C 0 -12.47700000 -2.04700000 -3.43600000 H C 0 -11.69300000 -0.50100000 -5.05900000 L H 4 C 0 -12.99500000 -0.61100000 -5.83900000 L C 0 -11.56600000 0.89500000 -4.46200000 L C 0 -11.90000000 1.16700000 -3.14500000 L C 0 -11.77800000 2.44200000 -2.66800000 L C 0 -11.32500000 3.46500000 -3.45200000 L C 0 -11.01100000 3.19400000 -4.75000000 L C 0 -11.10900000 1.92100000 -5.22800000 L H 0 -8.39000000 -0.50000000 -2.02500000 L H 5 H 0 -7.23000000 -2.65300000 -2.42100000 L H 6 H 0 -7.02300000 -3.08000000 -4.75300000 L H 7 H 0 -8.10100000 -1.22900000 -6.02100000 L H 8 H 0 -8.93800000 0.44700000 -4.29500000 L H 9 H 0 -10.71800000 -5.03900000 -0.52600000 L H 0 -12.80800000 -5.57700000 0.24500000 L H 0 -14.65200000 -4.53400000 -0.52300000 L H 0 -14.48600000 -2.95700000 -2.17800000 L H 0 -13.31300000 -1.70900000 -3.66300000 L H 16 H 0 -10.96900000 -0.58900000 -5.71500000 L H 0 -13.01400000 -1.44600000 -6.31300000 L H 0 -13.73700000 -0.57100000 -5.23000000 L H 0 -13.05700000 0.11400000 -6.46500000 L H 0 -12.20600000 0.48700000 -2.58900000 L H 0 -12.00800000 2.61900000 -1.78400000 L H 0 -11.23500000 4.32500000 -3.10900000 L H 0 -10.72700000 3.87900000 -5.31200000 L H 0 -10.85700000 1.74900000 -6.10600000 L C H O N Cl 0 6-31g **** Rh 0 LANL2TZ(f) **** **** Rh 0 S 1 1.00 2.6460000 1.0000000 S 1 1.00 1.7510000 1.0000000 S 1 1.00 0.5713000 1.0000000 S 1 1.00 0.1438000 1.0000000 S 1 1.00 0.0428000 1.0000000 P 1 1.00 5.4400000 1.0000000 P 1 1.00 1.3290000 1.0000000 P 1 1.00 0.4845000 1.0000000 P 1 1.00 0.0869000 1.0000000 P 1 1.00 0.0257000 1.0000000 D 2 1.00 3.6690000 0.0760059 1.4230000 0.5158852 D 1 1.00 0.5091000 1.0000000 D 1 1.00 0.1610000 1.0000000 F 1 1.00 1.3500000 1.0000000 **** RH 0 RH-ECP 3 28 f-ul potential 5 0 600.3243032 -0.0538958 1 157.6910176 -20.1316282 2 49.8841995 -105.3654121 2 15.5966895 -42.3274370 2 5.5099296 -3.6654043 s-ul potential 5 0 59.3442526 2.9753728 1 83.7426061 25.1230306 2 18.4530248 626.0926145 2 12.4194606 -812.2549385 2 8.8172913 467.3729340 p-ul potential 5 0 53.4309068 4.9537213 1 65.6671843 20.4871116 2 16.8369862 598.0120139 2 11.3042136 -718.4059028 2 8.0312444 382.8173151 d-ul potential 4 0 64.3993653 3.0279532 1 43.4625053 24.7526516 2 19.4020301 142.6844289 2 4.6879328 32.1406857 這樣對(duì)么,輸出文件還是Error reading general basis specification. |
至尊木蟲 (職業(yè)作家)
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你那個(gè)lanl2tz還在啊,正確的應(yīng)該這樣: ...... 前面省略了 C H O N Cl 0 6-31g **** Rh 0 S 1 1.00 2.6460000 1.0000000 S 1 1.00 1.7510000 1.0000000 S 1 1.00 0.5713000 1.0000000 S 1 1.00 0.1438000 1.0000000 S 1 1.00 0.0428000 1.0000000 P 1 1.00 5.4400000 1.0000000 P 1 1.00 1.3290000 1.0000000 P 1 1.00 0.4845000 1.0000000 P 1 1.00 0.0869000 1.0000000 P 1 1.00 0.0257000 1.0000000 D 2 1.00 3.6690000 0.0760059 1.4230000 0.5158852 D 1 1.00 0.5091000 1.0000000 D 1 1.00 0.1610000 1.0000000 F 1 1.00 1.3500000 1.0000000 **** RH 0 RH-ECP 3 28 f-ul potential 5 0 600.3243032 -0.0538958 1 157.6910176 -20.1316282 2 49.8841995 -105.3654121 2 15.5966895 -42.3274370 2 5.5099296 -3.6654043 s-ul potential 5 0 59.3442526 2.9753728 1 83.7426061 25.1230306 2 18.4530248 626.0926145 2 12.4194606 -812.2549385 2 8.8172913 467.3729340 p-ul potential 5 0 53.4309068 4.9537213 1 65.6671843 20.4871116 2 16.8369862 598.0120139 2 11.3042136 -718.4059028 2 8.0312444 382.8173151 d-ul potential 4 0 64.3993653 3.0279532 1 43.4625053 24.7526516 2 19.4020301 142.6844289 2 4.6879328 32.1406857 |
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