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zhangji3013金虫 (小有名气)
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[求助]
自定义基组，溶剂化报错
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体系中Ni用自定义基组，Wachters basis set (14s9p5d1f)/[9s5p3d1f]，计算溶剂化， 输入 # scrf=(cpcm,solvent=toluene) scf=tight rb3pw91/genecp 301错误， “United Atom Topological Model (UA0 parameters set). UA0: Hydrogen 68 has 2 bonds. Keep it explicit at all point on the UA0: potential energy surface to get meaningful results.” 按照以往帖子，输入进行修改， %mem=600MB %NProc=8 # scrf=(cpcm,solvent=toluene,read) scf=tight rb3pw91/genecp Title Card Required 0 1 B 2.03918000 -1.42630700 -1.34984100 B 3.79269400 -1.63744800 -1.36399800 B 2.77697000 -2.71922600 1.09131500 B 4.25978500 -2.44586300 0.15443100 B 3.83497300 -1.35965600 1.48833500 B 3.13646000 0.10131000 0.79378100 B 2.75067200 -2.90390900 -0.67128600 B 1.42013200 -2.10464500 0.15155800 H 1.33454000 -1.39394800 -2.30021300 H 4.37195100 -1.79048500 -2.39084500 H 2.55230900 -3.55618100 1.90313900 H 5.18405100 -3.18803100 0.24334700 H 4.32089900 -1.27944700 2.56870700 H 3.12052500 1.11453500 1.39158900 H 2.56663100 -3.96148200 -1.18308200 H 0.30432600 -2.47355900 0.29543400 B 3.08426700 -0.05659300 -0.95539100 H 3.08380300 0.91987100 -1.62377200 B 4.47030300 -0.68397000 -0.02576000 H 5.53001000 -0.14733700 -0.06624800 C 2.13871100 -1.15895100 1.38576000 C 1.68145300 -0.39545800 -0.00636200 C 1.30624900 -0.82889400 2.61223300 H 1.45461600 -1.62733800 3.34560600 H 1.70038300 0.09120500 3.05394300 C -0.18408000 -0.66670600 2.30654000 H -0.65844400 -0.31871700 3.23307300 H -0.62000500 -1.65222400 2.11277100 Ni -1.13330300 -0.50525400 -0.53033700 P -2.73065500 -1.99139700 -0.72511700 C 0.43076600 0.50131800 0.07174300 C -0.50070800 0.30569600 1.15421900 C -3.06746700 -3.10269200 0.71157000 H -3.41965000 -2.51412100 1.56224800 H -3.81744400 -3.86125600 0.46385200 H -2.14037600 -3.60410600 1.00412900 C -2.36337400 -3.23921100 -2.04151100 H -2.29045900 -2.74019900 -3.01208400 H -1.40243200 -3.71826300 -1.83492700 H -3.14207000 -4.00740100 -2.09512100 C -4.44500800 -1.48951800 -1.20698900 H -5.10105800 -2.35951700 -1.31815900 H -4.86890100 -0.81953000 -0.45452700 H -4.41050000 -0.95010100 -2.15790100 C 0.53593100 1.77773800 -0.75010000 C 1.11571600 2.97120700 -0.26110100 C 0.06485200 1.75755300 -2.08439900 C 1.25503000 4.06950600 -1.12146000 C 0.23989200 2.85927800 -2.92088200 C 0.84564100 4.01712700 -2.44571200 H 1.70211000 4.98143900 -0.73155200 H -0.12130900 2.81308200 -3.94556100 H 0.97850100 4.87664600 -3.09689300 Si -1.88825300 1.51747800 1.63300700 C -3.34967000 0.50480800 2.29724600 H -3.06313400 -0.16454900 3.11533700 H -4.11725100 1.18382100 2.68638900 H -3.80966100 -0.10128600 1.51207100 C -1.37376400 2.63008900 3.08820000 H -0.70308700 3.43638900 2.78133500 H -2.26659300 3.09340000 3.52481700 H -0.87694700 2.06950200 3.88797800 C -2.54928300 2.63154300 0.25754000 H -3.38963800 3.21674400 0.65060600 H -1.79549000 3.32986200 -0.11423400 H -2.91932300 2.04897300 -0.59198700 C -0.74372000 0.59619500 -2.60471100 H -0.39267100 -0.39464800 -2.22670800 H -1.80954400 0.72751600 -2.36639200 H -0.67448400 0.50362300 -3.69429900 C 1.58900600 3.16882200 1.15670300 H 2.68035800 3.24724400 1.19955100 H 1.18865300 4.10686600 1.55645800 H 1.28045100 2.36121500 1.81933700 C B P Si H 0 6-31g(d,p) **** NI 0 S 14 1.00 0.000000000000 0.5045991000D+07 0.8585086563D-05 0.7556142000D+06 0.6675304278D-04 0.1719568000D+06 0.3509617475D-03 0.4870479000D+05 0.1479995317D-02 0.1588841000D+05 0.5360363281D-02 0.5735123000D+04 0.1719524159D-01 0.2236137000D+04 0.4911654497D-01 0.9266468000D+03 0.1221305335D+00 0.4031743000D+03 0.2479888177D+00 0.1823476000D+03 0.3579269121D+00 0.8454885000D+02 0.2785716034D+00 0.3839634000D+02 0.6828360469D-01 0.8863548000D+01 0.3127715971D-02 0.3916227000D+01 -0.7649611670D-03 S 11 1.00 0.000000000000 0.1588841000D+05 -0.6311843528D-05 0.5735123000D+04 -0.6749275673D-04 0.2236137000D+04 -0.5463484588D-03 0.9266468000D+03 -0.3370083302D-02 0.4031743000D+03 -0.1653299421D-01 0.1823476000D+03 -0.5785601509D-01 0.8454885000D+02 -0.1033354717D+00 0.3839634000D+02 0.6197842538D-01 0.1845859000D+02 0.4961890460D+00 0.8863548000D+01 0.4813795582D+00 0.3916227000D+01 0.8724044760D-01 S 11 1.00 0.000000000000 0.1588841000D+05 -0.1112174253D-04 0.5735123000D+04 0.4758628402D-05 0.2236137000D+04 -0.1558709284D-03 0.4031743000D+03 -0.1772038007D-02 0.8454885000D+02 -0.6829322897D-02 0.3839634000D+02 0.1697770105D-01 0.1845859000D+02 -0.1225913635D+00 0.8863548000D+01 -0.2784532928D+00 0.3916227000D+01 0.3265115221D+00 0.1838870000D+01 0.1531742766D+01 0.8043620000D+00 -0.7565682069D+00 S 7 1.00 0.000000000000 0.8454885000D+02 0.1703328224D-05 0.1845859000D+02 0.9330726281D-03 0.3916227000D+01 0.8478526345D-02 0.1838870000D+01 -0.3915216510D-01 0.8043620000D+00 -0.2509465937D+00 0.1697970000D+00 0.4834031859D+00 0.7930600000D-01 0.6634850940D+00 S 9 1.00 0.000000000000 0.2236137000D+04 0.3606668697D-05 0.4031743000D+03 0.4269103371D-04 0.8454885000D+02 0.1511586161D-03 0.1845859000D+02 0.2691521005D-02 0.8863548000D+01 -0.2961058183D-01 0.3916227000D+01 0.1389412947D+00 0.1838870000D+01 0.1140078689D+00 0.8043620000D+00 -0.8081709298D+00 0.1697970000D+00 0.1347082259D+01 S 11 1.00 0.000000000000 0.1588841000D+05 0.6164024799D-05 0.5735123000D+04 -0.2853745295D-05 0.2236137000D+04 0.8541962748D-04 0.4031743000D+03 0.1061567478D-02 0.1823476000D+03 0.9605879441D-03 0.8454885000D+02 0.8040336558D-02 0.3839634000D+02 -0.1034275733D-01 0.1845859000D+02 -0.5005976177D-01 0.8863548000D+01 -0.1588807255D+00 0.3916227000D+01 0.4346317166D-01 0.8043620000D+00 0.1036482033D+01 S 1 1.00 0.000000000000 0.3467700000D-01 0.1000000000D+01 P 11 1.00 0.000000000000 0.2102792000D+05 0.4091596499D-04 0.4977560000D+04 0.3622762510D-03 0.1616740000D+04 0.2092816299D-02 0.6186718000D+03 0.9231345833D-02 0.2625183000D+03 0.3272928517D-01 0.1196907000D+03 0.9380652266D-01 0.5746585000D+02 0.2078272294D+00 0.2852829000D+02 0.3328832775D+00 0.1452148000D+02 0.3321377589D+00 0.7453850000D+01 0.1555517636D+00 0.3723553000D+01 0.2266184095D-01 P 10 1.00 0.000000000000 0.4977560000D+04 0.2982670890D-05 0.6186718000D+03 0.2042877223D-04 0.2625183000D+03 -0.2619714795D-03 0.1196907000D+03 -0.1337329771D-02 0.5746585000D+02 -0.7868196391D-02 0.2852829000D+02 -0.1766437081D-01 0.1452148000D+02 -0.2988534509D-01 0.7453850000D+01 0.1132150866D+00 0.3723553000D+01 0.4359445850D+00 0.1809813000D+01 0.5356167169D+00 P 8 1.00 0.000000000000 0.2625183000D+03 -0.3795884435D-05 0.5746585000D+02 -0.2689001498D-04 0.1452148000D+02 -0.3944221510D-03 0.7453850000D+01 -0.1770029366D-02 0.1809813000D+01 -0.1779800568D-01 0.8513360000D+00 -0.6115087072D-01 0.3248140000D+00 0.1954300299D+00 0.1195220000D+00 0.8753224144D+00 P 9 1.00 0.000000000000 0.6186718000D+03 0.6505696638D-05 0.2625183000D+03 -0.5866802148D-05 0.5746585000D+02 -0.4086800538D-03 0.1452148000D+02 0.2159583264D-02 0.7453850000D+01 0.3203236736D-02 0.3723553000D+01 -0.6109537299D-01 0.1809813000D+01 -0.2593377339D-01 0.8513360000D+00 0.3361083220D+00 0.3248140000D+00 0.7545391940D+00 P 10 1.00 0.000000000000 0.4977560000D+04 -0.1040788296D-04 0.6186718000D+03 -0.1655510522D-03 0.2625183000D+03 0.3103251474D-03 0.5746585000D+02 0.9992441540D-02 0.2852829000D+02 0.1220807991D-01 0.1452148000D+02 0.5554642032D-01 0.7453850000D+01 -0.1647493676D+00 0.3723553000D+01 -0.6378816486D+00 0.1809813000D+01 -0.7155923620D+00 0.8513360000D+00 0.8588898870D+00 P 1 1.00 0.000000000000 0.4236600000D-01 0.1000000000D+01 D 5 1.00 0.000000000000 0.4172610000D+02 -0.4868852522D-03 0.1539810000D+02 -0.7222186386D-02 0.6277100000D+01 -0.2609213107D-01 0.2618500000D+01 0.2826788346D+00 0.1052600000D+01 0.7927718340D+00 D 5 1.00 0.000000000000 0.4172610000D+02 0.2629043427D-03 0.6277100000D+01 0.8315079816D-03 0.2618500000D+01 -0.5509366691D-01 0.1052600000D+01 0.9515009439D-01 0.3916000000D+00 0.9495159310D+00 D 5 1.00 0.000000000000 0.1402527000D+03 0.6434016905D-02 0.4172610000D+02 0.4816349057D-01 0.1539810000D+02 0.1919452201D+00 0.6277100000D+01 0.4673410131D+00 0.2618500000D+01 0.4673564799D+00 D 1 1.00 0.000000000000 0.1262000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.4504600000D+01 0.1000000000D+01 F 1 1.00 0.000000000000 0.1128600000D+01 0.1000000000D+01 **** radii=uaff sphereonh=68 错误： Unrecognized atomic symbol radii 其中radii定义，换过，uff, uaks， 都是一样的错误 将radii=uaff去掉，只保留sphereonh=68 错误， Unrecognized atomic symbol sphereonh 将基组换成lanl2dz, 坐标后面换成 C B P Si H 0 6-31g** **** Ni 0 lanl2dz **** Ni 0 lanl2dz radii=uahf sphereonh=68 计算正常，不知道是什么原因，不知道是不是前面基组定义不对，如果不对的话，可能前面所有的优化都要重新算，请各位不吝赐教 |
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zhangji3013
金虫 (小有名气)
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- 注册: 2008-03-25
- 专业: 物理有机化学
2楼2013-06-05 15:11:37