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[求助]
输入文件问题，多谢解疑 已有1人参与
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各位，我想用DZP++基组来进行构型优化，不知道是什么原因，一直出现l103或l01错误，不知道我的输入基组方式对不对，麻烦各位帮我看下，多谢 %chk=01.chk %mem=4GB %nprocshared=4 # freq opt(maxcyc=200) b3lyp/gen nosymm gfinput pop=full Title Card Required 0 1 C 0.13816500 0.22367400 -0.01870300 C 1.53977700 0.25611700 -0.05452300 C 2.24353800 1.47705300 0.00446800 C 1.48799900 2.66742700 0.04498000 C 0.08639300 2.63736800 0.08110900 C -0.59339500 1.41406500 0.06380900 H -0.38185800 -0.73158700 -0.06799900 H -0.47363200 3.57049500 0.11087000 C 3.75328700 1.50832200 0.06250500 H 4.22966600 1.56851000 -0.93016900 H 4.10730800 2.36612500 0.64587000 H 4.14757600 0.61447900 0.55923900 N 2.24942300 -0.95943400 -0.08370300 H 1.68524200 -1.75647100 -0.35464600 H 3.11451100 -0.94113100 -0.61046500 N 2.14552200 3.91012800 0.11756400 H 3.01069000 3.97155700 -0.40578600 H 1.54827300 4.70248600 -0.08851200 N -1.99875100 1.38452900 0.04313200 H -2.40531100 0.52580300 0.39619000 H -2.44166200 2.19231400 0.46583000 1 2 1.5 6 1.5 7 1.0 2 3 1.5 13 1.0 3 4 1.5 9 1.0 4 5 1.5 16 1.0 5 6 1.5 8 1.0 6 19 1.0 7 8 9 10 1.0 11 1.0 12 1.0 10 11 12 13 14 1.0 15 1.0 14 15 16 17 1.0 18 1.0 17 18 19 20 1.0 21 1.0 20 21 **** H 0 S 3 1.00 19.2406000 0.0328280 2.8992000 0.2312080 0.6534000 0.8172380 S 1 1.00 0.1776000 1.0000000 S 1 1.00 0.0482730 1.0000000 P 1 1.00 1.0000000 1.0000000 **** C 0 S 6 1.00 4232.6100000 0.0020290 634.8820000 0.0155350 146.0970000 0.0754110 42.4974000 0.2571210 14.1892000 0.5965550 1.9666000 0.2425170 S 1 1.00 5.1477000 1.0000000 S 1 1.00 0.4962000 1.0000000 S 1 1.00 0.1533000 1.0000000 P 4 1.00 18.1557000 0.0185340 3.9864000 0.1154420 1.1429000 0.3862060 0.3594000 0.6400890 P 1 1.00 0.1146000 1.0000000 P 1 1.00 0.0340000 1.0000000 D 1 1.00 0.7500000 1.0000000 **** N 0 S 6 1.00 5909.4400000 0.0020040 887.4510000 0.0153100 204.7490000 0.0742930 59.8376000 0.2533640 19.9981000 0.6005760 2.6860000 0.2451110 S 1 1.00 7.1927000 1.0000000 S 1 1.00 0.7000000 1.0000000 S 1 1.00 0.2133000 1.0000000 P 4 1.00 26.7860000 0.0182570 5.9564000 0.1164070 1.7074000 0.3901110 0.5314000 0.6372210 P 1 1.00 0.1654000 1.0000000 P 1 1.00 0.0480000 1.0000000 D 1 1.00 0.8000000 1.0000000 **** |
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Woodeninsect
银虫 (正式写手)
- 应助: 23 (小学生)
- 金币: 828.8
- 红花: 9
- 帖子: 983
- 在线: 583.3小时
- 虫号: 1142878
- 注册: 2010-11-10
- 专业: 无机非金属类光电信息与功
|
like this: %chk=01.chk %mem=4GB %nprocshared=4 # freq opt(maxcyc=200) b3lyp/gen nosymm gfinput pop=full Title Card Required 0 1 C 0.13816500 0.22367400 -0.01870300 C 1.53977700 0.25611700 -0.05452300 C 2.24353800 1.47705300 0.00446800 C 1.48799900 2.66742700 0.04498000 C 0.08639300 2.63736800 0.08110900 C -0.59339500 1.41406500 0.06380900 H -0.38185800 -0.73158700 -0.06799900 H -0.47363200 3.57049500 0.11087000 C 3.75328700 1.50832200 0.06250500 H 4.22966600 1.56851000 -0.93016900 H 4.10730800 2.36612500 0.64587000 H 4.14757600 0.61447900 0.55923900 N 2.24942300 -0.95943400 -0.08370300 H 1.68524200 -1.75647100 -0.35464600 H 3.11451100 -0.94113100 -0.61046500 N 2.14552200 3.91012800 0.11756400 H 3.01069000 3.97155700 -0.40578600 H 1.54827300 4.70248600 -0.08851200 N -1.99875100 1.38452900 0.04313200 H -2.40531100 0.52580300 0.39619000 H -2.44166200 2.19231400 0.46583000 H 0 S 3 1.00 19.2406000 0.0328280 2.8992000 0.2312080 0.6534000 0.8172380 S 1 1.00 0.1776000 1.0000000 S 1 1.00 0.0482730 1.0000000 P 1 1.00 1.0000000 1.0000000 **** C 0 S 6 1.00 4232.6100000 0.0020290 634.8820000 0.0155350 146.0970000 0.0754110 42.4974000 0.2571210 14.1892000 0.5965550 1.9666000 0.2425170 S 1 1.00 5.1477000 1.0000000 S 1 1.00 0.4962000 1.0000000 S 1 1.00 0.1533000 1.0000000 P 4 1.00 18.1557000 0.0185340 3.9864000 0.1154420 1.1429000 0.3862060 0.3594000 0.6400890 P 1 1.00 0.1146000 1.0000000 P 1 1.00 0.0340000 1.0000000 D 1 1.00 0.7500000 1.0000000 **** N 0 S 6 1.00 5909.4400000 0.0020040 887.4510000 0.0153100 204.7490000 0.0742930 59.8376000 0.2533640 19.9981000 0.6005760 2.6860000 0.2451110 S 1 1.00 7.1927000 1.0000000 S 1 1.00 0.7000000 1.0000000 S 1 1.00 0.2133000 1.0000000 P 4 1.00 26.7860000 0.0182570 5.9564000 0.1164070 1.7074000 0.3901110 0.5314000 0.6372210 P 1 1.00 0.1654000 1.0000000 P 1 1.00 0.0480000 1.0000000 D 1 1.00 0.8000000 1.0000000 **** |
3楼2015-11-21 06:52:45
Woodeninsect
银虫 (正式写手)
- 应助: 23 (小学生)
- 金币: 828.8
- 红花: 9
- 帖子: 983
- 在线: 583.3小时
- 虫号: 1142878
- 注册: 2010-11-10
- 专业: 无机非金属类光电信息与功
【答案】应助回帖
感谢参与，应助指数 +1
|
%chk=01.chk %mem=4GB %nprocshared=4# freq opt(maxcyc=200) b3lyp/gen nosymm gfinput pop=full Title Card Required 0 1 C 0.13816500 0.22367400 -0.01870300 C 1.53977700 0.25611700 -0.05452300 C 2.24353800 1.47705300 0.00446800 C 1.48799900 2.66742700 0.04498000 C 0.08639300 2.63736800 0.08110900 C -0.59339500 1.41406500 0.06380900 H -0.38185800 -0.73158700 -0.06799900 H -0.47363200 3.57049500 0.11087000 C 3.75328700 1.50832200 0.06250500 H 4.22966600 1.56851000 -0.93016900 H 4.10730800 2.36612500 0.64587000 H 4.14757600 0.61447900 0.55923900 N 2.24942300 -0.95943400 -0.08370300 H 1.68524200 -1.75647100 -0.35464600 H 3.11451100 -0.94113100 -0.61046500 N 2.14552200 3.91012800 0.11756400 H 3.01069000 3.97155700 -0.40578600 H 1.54827300 4.70248600 -0.08851200 N -1.99875100 1.38452900 0.04313200 H -2.40531100 0.52580300 0.39619000 H -2.44166200 2.19231400 0.46583000 H 0 S 3 1.00 19.2406000 0.0328280 2.8992000 0.2312080 0.6534000 0.8172380 S 1 1.00 0.1776000 1.0000000 S 1 1.00 0.0482730 1.0000000 P 1 1.00 1.0000000 1.0000000 **** C 0 S 6 1.00 4232.6100000 0.0020290 634.8820000 0.0155350 146.0970000 0.0754110 42.4974000 0.2571210 14.1892000 0.5965550 1.9666000 0.2425170 S 1 1.00 5.1477000 1.0000000 S 1 1.00 0.4962000 1.0000000 S 1 1.00 0.1533000 1.0000000 P 4 1.00 18.1557000 0.0185340 3.9864000 0.1154420 1.1429000 0.3862060 0.3594000 0.6400890 P 1 1.00 0.1146000 1.0000000 P 1 1.00 0.0340000 1.0000000 D 1 1.00 0.7500000 1.0000000 **** N 0 S 6 1.00 5909.4400000 0.0020040 887.4510000 0.0153100 204.7490000 0.0742930 59.8376000 0.2533640 19.9981000 0.6005760 2.6860000 0.2451110 S 1 1.00 7.1927000 1.0000000 S 1 1.00 0.7000000 1.0000000 S 1 1.00 0.2133000 1.0000000 P 4 1.00 26.7860000 0.0182570 5.9564000 0.1164070 1.7074000 0.3901110 0.5314000 0.6372210 P 1 1.00 0.1654000 1.0000000 P 1 1.00 0.0480000 1.0000000 D 1 1.00 0.8000000 1.0000000 **** |
2楼2015-11-21 06:45:52
Woodeninsect
银虫 (正式写手)
- 应助: 23 (小学生)
- 金币: 828.8
- 红花: 9
- 帖子: 983
- 在线: 583.3小时
- 虫号: 1142878
- 注册: 2010-11-10
- 专业: 无机非金属类光电信息与功
4楼2015-11-21 07:07:10
20